CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-232.333039
Energy at 298.15K	-232.344332
HF Energy	-232.333039
Nuclear repulsion energy	198.359737

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3400	0.88
2	A'	3181	3015	33.28
3	A'	3170	3005	8.62
4	A'	3150	2986	40.40
5	A'	3094	2932	7.14
6	A'	3076	2916	23.00
7	A'	1589	1506	16.24
8	A'	1573	1491	10.62
9	A'	1555	1474	0.10
10	A'	1482	1404	6.95
11	A'	1456	1380	31.22
12	A'	1420	1346	29.85
13	A'	1285	1218	46.19
14	A'	1194	1132	69.38
15	A'	1071	1015	13.57
16	A'	956	906	1.30
17	A'	946	897	30.40
18	A'	747	708	2.48
19	A'	452	428	9.97
20	A'	408	387	0.70
21	A'	348	330	3.05
22	A'	282	267	0.04
23	A"	3173	3007	25.49
24	A"	3167	3002	1.08
25	A"	3144	2980	3.44
26	A"	3072	2912	12.22
27	A"	1567	1485	5.12
28	A"	1551	1470	0.03
29	A"	1540	1460	0.22
30	A"	1452	1376	26.18
31	A"	1297	1229	36.87
32	A"	1086	1029	1.87
33	A"	1008	956	0.01
34	A"	940	891	0.02
35	A"	450	426	10.41
36	A"	353	335	95.74
37	A"	337	320	41.67
38	A"	271	257	0.29
39	A"	213	202	1.95

Unscaled Zero Point Vibrational Energy (zpe) 30321.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 28739.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G*

A	B	C
0.15522	0.15404	0.14976

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.023	0.000
O2	-0.483	1.393	0.000
C3	1.519	0.135	0.000
C4	-0.483	-0.718	1.260
C5	-0.483	-0.718	-1.260
H6	-1.464	1.389	0.000
H7	1.978	-0.858	0.000
H8	1.843	0.685	-0.888
H9	1.843	0.685	0.888
H10	-0.078	-1.734	1.298
H11	-0.078	-1.734	-1.298
H12	-0.158	-0.169	2.149
H13	-1.578	-0.785	1.270
H14	-0.158	-0.169	-2.149
H15	-1.578	-0.785	-1.270

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4508	1.5278	1.5372	1.5372	1.9985	2.1702	2.1546	2.1546	2.1856	2.1856	2.1625	2.1768	2.1625	2.1768
O2	1.4508		2.3635	2.4578	2.4578	0.9813	3.3349	2.5876	2.5876	3.4097	3.4097	2.6757	2.7483	2.6757	2.7483
C3	1.5278	2.3635		2.5138	2.5138	3.2352	1.0945	1.0938	1.0938	2.7799	2.7799	2.7422	3.4710	2.7422	3.4710
C4	1.5372	2.4578	2.5138		2.5194	2.6434	2.7681	3.4625	2.7413	1.0948	2.7818	1.0941	1.0976	3.4674	2.7574
C5	1.5372	2.4578	2.5138	2.5194		2.6434	2.7681	2.7413	3.4625	2.7818	1.0948	3.4674	2.7574	1.0941	1.0976
H6	1.9985	0.9813	3.2352	2.6434	2.6434		4.1106	3.4953	3.4953	3.6550	3.6550	2.9575	2.5197	2.9575	2.5197
H7	2.1702	3.3349	1.0945	2.7681	2.7681	4.1106		1.7859	1.7859	2.5845	2.5845	3.1074	3.7770	3.1074	3.7770
H8	2.1546	2.5876	1.0938	3.4625	2.7413	3.4953	1.7859		1.7758	3.7844	3.1164	3.7354	4.3034	2.5144	3.7429
H9	2.1546	2.5876	1.0938	2.7413	3.4625	3.4953	1.7859	1.7758		3.1164	3.7844	2.5144	3.7429	3.7354	4.3034
H10	2.1856	3.4097	2.7799	1.0948	2.7818	3.6550	2.5845	3.7844	3.1164		2.5958	1.7837	1.7758	3.7862	3.1218
H11	2.1856	3.4097	2.7799	2.7818	1.0948	3.6550	2.5845	3.1164	3.7844	2.5958		3.7862	3.1218	1.7837	1.7758
H12	2.1625	2.6757	2.7422	1.0941	3.4674	2.9575	3.1074	3.7354	2.5144	1.7837	3.7862		1.7798	4.2971	3.7525
H13	2.1768	2.7483	3.4710	1.0976	2.7574	2.5197	3.7770	4.3034	3.7429	1.7758	3.1218	1.7798		3.7525	2.5397
H14	2.1625	2.6757	2.7422	3.4674	1.0941	2.9575	3.1074	2.5144	3.7354	3.7862	1.7837	4.2971	3.7525		1.7798
H15	2.1768	2.7483	3.4710	2.7574	1.0976	2.5197	3.7770	3.7429	4.3034	3.1218	1.7758	3.7525	2.5397	1.7798

picture of Ethanol, 1,1-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.529	C1	C5	H3	34.780
C1	C5	H4	34.970	C1	C9	H6	31.335
C1	C9	H7	66.065	C1	C9	H8	65.663
C1	C13	H10	66.238	C1	C13	H11	44.417
C1	C13	H12	65.365	C1	O15	H14	65.365
H2	C5	H3	56.756	H2	C5	H4	59.168
H3	C5	H4	59.926	C5	C1	C9	138.787
C5	C1	C13	94.300	C5	C1	O15	28.224
H6	C9	H7	96.857	H6	C9	H8	75.283
H7	C9	H8	60.186	C9	C1	C13	119.565
C9	C1	O15	166.962	H10	C13	H11	56.240
H10	C13	H12	60.217	H11	C13	H12	97.351
C13	C1	O15	71.375

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.104
2	O	-0.573
3	C	-0.562
4	C	-0.587
5	C	-0.587
6	H	0.343
7	H	0.194
8	H	0.219
9	H	0.219
10	H	0.202
11	H	0.202
12	H	0.222
13	H	0.191
14	H	0.222
15	H	0.191

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.978	-1.374	0.000	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.523	-1.530	0.000
y	-1.530	-35.601	0.000
z	0.000	0.000	-32.834

Traceless
	x	y	z
x	4.695	-1.530	0.000
y	-1.530	-4.423	0.000
z	0.000	0.000	-0.272

Polar
3z²-r²	-0.545
x²-y²	6.078
xy	-1.530
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.796	-0.086	0.000
y	-0.086	6.310	0.000
z	0.000	0.000	6.229

<r²> (average value of r²) Å²

<r²>	126.034
(<r²>)^1/2	11.227

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-232.333018
Energy at 298.15K	-232.344272
HF Energy	-232.333018
Nuclear repulsion energy	198.363591

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3403	0.84
2	A	3181	3015	38.45
3	A	3180	3014	25.56
4	A	3173	3007	0.78
5	A	3173	3007	3.22
6	A	3148	2984	39.24
7	A	3142	2978	3.29
8	A	3096	2934	7.34
9	A	3074	2913	26.32
10	A	3069	2909	10.35
11	A	1589	1506	16.06
12	A	1571	1489	10.47
13	A	1564	1483	5.39
14	A	1555	1473	0.05
15	A	1551	1470	0.06
16	A	1538	1458	0.09
17	A	1482	1404	6.74
18	A	1455	1379	31.50
19	A	1453	1377	26.05
20	A	1419	1345	30.30
21	A	1298	1230	36.94
22	A	1285	1218	45.71
23	A	1193	1131	69.72
24	A	1085	1028	1.86
25	A	1069	1013	13.47
26	A	1008	956	0.01
27	A	954	904	1.64
28	A	946	896	29.30
29	A	941	892	0.02
30	A	747	708	2.48
31	A	450	427	10.21
32	A	450	427	9.71
33	A	408	387	0.63
34	A	351	332	81.28
35	A	347	329	2.82
36	A	337	319	56.90
37	A	271	257	0.05
38	A	263	249	0.24
39	A	207	196	2.16

Unscaled Zero Point Vibrational Energy (zpe) 30304.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 28722.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G*

A	B	C
0.15528	0.15403	0.14974

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	-0.000	0.015
H2	1.754	1.267	-0.203
H3	0.214	2.150	-0.093
H4	0.661	1.309	-1.600
C5	0.700	1.262	-0.508
H6	-1.969	0.887	0.017
H7	-1.969	-0.887	0.016
H8	-1.578	-0.000	-1.482
C9	-1.477	-0.000	-0.392
H10	0.214	-2.150	-0.093
H11	1.755	-1.267	-0.203
H12	0.661	-1.309	-1.600
C13	0.700	-1.262	-0.508
H14	0.910	0.000	1.798
O15	-0.021	-0.000	1.475

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1778	2.1633	2.1825	1.5360	2.1565	2.1565	2.1727	1.5289	2.1633	2.1778	2.1825	1.5360	2.0033	1.4603
H2	2.1778		1.7786	1.7743	1.0975	3.7493	4.3072	3.7876	3.4761	3.7494	2.5341	3.1276	2.7566	2.5149	2.7526
H3	2.1633	1.7786		1.7829	1.0938	2.5245	3.7415	3.1245	2.7515	4.2992	3.7494	3.7991	3.4705	2.9463	2.6712
H4	2.1825	1.7743	1.7829		1.0944	3.1162	3.7886	2.5964	2.7828	3.7990	3.1276	2.6177	2.7933	3.6501	3.4113
C5	1.5360	1.0975	1.0938	1.0944		2.7457	3.4661	2.7804	2.5187	3.4705	2.7566	2.7933	2.5232	2.6365	2.4582
H6	2.1565	3.7493	2.5245	3.1162	2.7457		1.7737	1.7847	1.0936	3.7415	4.3072	3.7886	3.4661	3.4996	2.5897
H7	2.1565	4.3072	3.7415	3.7886	3.4661	1.7737		1.7847	1.0936	2.5245	3.7493	3.1161	2.7456	3.4997	2.5898
H8	2.1727	3.7876	3.1245	2.5964	2.7804	1.7847	1.7847		1.0943	3.1246	3.7876	2.5965	2.7804	4.1168	3.3417
C9	1.5289	3.4761	2.7515	2.7828	2.5187	1.0936	1.0936	1.0943		2.7515	3.4761	2.7828	2.5187	3.2395	2.3677
H10	2.1633	3.7494	4.2992	3.7990	3.4705	3.7415	2.5245	3.1246	2.7515		1.7786	1.7829	1.0938	2.9462	2.6711
H11	2.1778	2.5341	3.7494	3.1276	2.7566	4.3072	3.7493	3.7876	3.4761	1.7786		1.7743	1.0975	2.5149	2.7526
H12	2.1825	3.1276	3.7991	2.6177	2.7933	3.7886	3.1161	2.5965	2.7828	1.7829	1.7743		1.0944	3.6501	3.4113
C13	1.5360	2.7566	3.4705	2.7933	2.5232	3.4661	2.7456	2.7804	2.5187	1.0938	1.0975	1.0944		2.6365	2.4582
H14	2.0033	2.5149	2.9463	3.6501	2.6365	3.4996	3.4997	4.1168	3.2395	2.9462	2.5149	3.6501	2.6365		0.9856
O15	1.4603	2.7526	2.6712	3.4113	2.4582	2.5897	2.5898	3.3417	2.3677	2.6711	2.7526	3.4113	2.4582	0.9856

picture of Ethanol, 1,1-dimethyl- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.472	C1	C5	H3	109.546
C1	C5	H4	111.032	C1	C9	H6	109.514
C1	C9	H7	109.514	C1	C9	H8	110.749
C1	C13	H10	109.546	C1	C13	H11	110.472
C1	C13	H12	111.033	C1	O15	H14	108.414
H2	C5	H3	108.515	H2	C5	H4	108.090
H3	C5	H4	109.129	C5	C1	C9	110.531
C5	C1	C13	110.443	C5	C1	O15	110.232
H6	C9	H7	108.387	H6	C9	H8	109.318
H7	C9	H8	109.318	C9	C1	C13	110.531
C9	C1	O15	104.739	H10	C13	H11	108.515
H10	C13	H12	109.129	H11	C13	H12	108.090
C13	C1	O15	110.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.104
2	H	0.191
3	H	0.221
4	H	0.202
5	C	-0.587
6	H	0.219
7	H	0.219
8	H	0.194
9	C	-0.563
10	H	0.221
11	H	0.191
12	H	0.202
13	C	-0.587
14	H	0.343
15	O	-0.573

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.406	0.000	-0.931	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.333	0.000	3.170
y	0.000	-32.835	0.000
z	3.170	0.000	-33.793

Traceless
	x	y	z
x	1.981	0.000	3.170
y	0.000	-0.272	0.000
z	3.170	0.000	-1.709

Polar
3z²-r²	-3.419
x²-y²	1.502
xy	0.000
xz	3.170
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.679	0.000	0.229
y	0.000	6.224	0.000
z	0.229	0.000	6.426

<r²> (average value of r²) Å²

<r²>	126.031
(<r²>)^1/2	11.226

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)