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 TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-233.705228
Energy at 298.15K	-233.716245
HF Energy	-233.705228
Nuclear repulsion energy	198.941590

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3631	5.41
2	A'	3118	3009	58.42
3	A'	3112	3003	5.77
4	A'	3090	2982	65.56
5	A'	3038	2932	12.06
6	A'	3021	2915	36.23
7	A'	1527	1473	5.09
8	A'	1515	1462	3.50
9	A'	1496	1444	0.03
10	A'	1428	1378	1.87
11	A'	1406	1357	21.06
12	A'	1369	1321	28.33
13	A'	1236	1193	42.57
14	A'	1161	1121	47.60
15	A'	1024	989	9.98
16	A'	931	899	39.71
17	A'	918	885	2.15
18	A'	742	716	1.67
19	A'	437	421	8.38
20	A'	389	376	0.24
21	A'	323	311	1.06
22	A'	262	253	0.07
23	A"	3118	3009	39.65
24	A"	3111	3002	8.47
25	A"	3084	2976	2.60
26	A"	3017	2911	21.35
27	A"	1508	1455	1.86
28	A"	1491	1439	0.00
29	A"	1483	1431	0.01
30	A"	1396	1348	7.41
31	A"	1256	1212	23.04
32	A"	1042	1006	1.81
33	A"	949	916	0.00
34	A"	902	870	0.00
35	A"	444	428	12.47
36	A"	327	315	29.25
37	A"	299	288	56.26
38	A"	248	239	7.54
39	A"	199	192	1.44

Unscaled Zero Point Vibrational Energy (zpe) 29588.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 28553.1 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 TPSSh/6-31G(2df,p)

A	B	C
0.15653	0.15566	0.14929

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.020	0.000
O2	-0.485	1.367	0.000
C3	1.522	0.151	0.000
C4	-0.485	-0.710	1.265
C5	-0.485	-0.710	-1.265
H6	-1.448	1.332	0.000
H7	1.997	-0.835	0.000
H8	1.853	0.700	-0.887
H9	1.853	0.700	0.887
H10	-0.090	-1.730	1.318
H11	-0.090	-1.730	-1.318
H12	-0.164	-0.165	2.158
H13	-1.580	-0.775	1.279
H14	-0.164	-0.165	-2.158
H15	-1.580	-0.775	-1.279

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4306	1.5308	1.5378	1.5378	1.9520	2.1751	2.1668	2.1668	2.1922	2.1922	2.1722	2.1803	2.1722	2.1803
O2	1.4306		2.3465	2.4315	2.4315	0.9640	3.3177	2.5881	2.5881	3.3887	3.3887	2.6659	2.7244	2.6659	2.7244
C3	1.5308	2.3465		2.5238	2.5238	3.1965	1.0943	1.0942	1.0942	2.8060	2.8060	2.7572	3.4809	2.7572	3.4809
C4	1.5378	2.4315	2.5238		2.5304	2.5878	2.7888	3.4764	2.7564	1.0956	2.8050	1.0943	1.0971	3.4815	2.7703
C5	1.5378	2.4315	2.5238	2.5304		2.5878	2.7888	2.7564	3.4764	2.8050	1.0956	3.4815	2.7703	1.0943	1.0971
H6	1.9520	0.9640	3.1965	2.5878	2.5878		4.0701	3.4765	3.4765	3.5997	3.5997	2.9236	2.4683	2.9236	2.4683
H7	2.1751	3.3177	1.0943	2.7888	2.7888	4.0701		1.7783	1.7783	2.6255	2.6255	3.1271	3.7993	3.1271	3.7993
H8	2.1668	2.5881	1.0942	3.4764	2.7564	3.4765	1.7783		1.7733	3.8132	3.1413	3.7538	4.3189	2.5369	3.7574
H9	2.1668	2.5881	1.0942	2.7564	3.4764	3.4765	1.7783	1.7733		3.1413	3.8132	2.5369	3.7574	3.7538	4.3189
H10	2.1922	3.3887	2.8060	1.0956	2.8050	3.5997	2.6255	3.8132	3.1413		2.6350	1.7785	1.7703	3.8129	3.1421
H11	2.1922	3.3887	2.8060	2.8050	1.0956	3.5997	2.6255	3.1413	3.8132	2.6350		3.8129	3.1421	1.7785	1.7703
H12	2.1722	2.6659	2.7572	1.0943	3.4815	2.9236	3.1271	3.7538	2.5369	1.7785	3.8129		1.7751	4.3167	3.7670
H13	2.1803	2.7244	3.4809	1.0971	2.7703	2.4683	3.7993	4.3189	3.7574	1.7703	3.1421	1.7751		3.7670	2.5573
H14	2.1722	2.6659	2.7572	3.4815	1.0943	2.9236	3.1271	2.5369	3.7538	3.8129	1.7785	4.3167	3.7670		1.7751
H15	2.1803	2.7244	3.4809	2.7703	1.0971	2.4683	3.7993	3.7574	4.3189	3.1421	1.7703	3.7670	2.5573	1.7751

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	33.580	C1	C5	H3	34.578
C1	C5	H4	34.642	C1	C9	H6	30.579
C1	C9	H7	66.065	C1	C9	H8	65.846
C1	C13	H10	66.468	C1	C13	H11	44.212
C1	C13	H12	65.693	C1	O15	H14	65.693
H2	C5	H3	56.491	H2	C5	H4	58.645
H3	C5	H4	59.914	C5	C1	C9	138.939
C5	C1	C13	94.757	C5	C1	O15	28.108
H6	C9	H7	96.114	H6	C9	H8	75.224
H7	C9	H8	60.093	C9	C1	C13	119.614
C9	C1	O15	166.931	H10	C13	H11	56.974
H10	C13	H12	60.216	H11	C13	H12	97.802
C13	C1	O15	71.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-233.705211
Energy at 298.15K	-233.716145
HF Energy	-233.705211
Nuclear repulsion energy	198.946259

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3636	5.53
2	A	3119	3010	56.26
3	A	3117	3008	40.65
4	A	3112	3003	8.90
5	A	3110	3001	6.95
6	A	3091	2983	66.30
7	A	3085	2977	2.43
8	A	3038	2932	11.19
9	A	3022	2917	35.45
10	A	3018	2912	21.85
11	A	1526	1472	4.88
12	A	1515	1462	3.80
13	A	1507	1454	1.82
14	A	1495	1442	0.04
15	A	1490	1438	0.00
16	A	1482	1430	0.01
17	A	1427	1377	1.70
18	A	1405	1356	21.06
19	A	1397	1348	7.57
20	A	1367	1320	29.14
21	A	1256	1212	22.93
22	A	1234	1190	42.53
23	A	1161	1120	48.05
24	A	1041	1005	1.81
25	A	1023	987	9.65
26	A	947	914	0.00
27	A	930	897	38.19
28	A	915	883	2.97
29	A	901	870	0.00
30	A	743	717	1.70
31	A	442	427	10.47
32	A	437	422	8.36
33	A	389	375	0.25
34	A	321	310	9.89
35	A	320	309	0.83
36	A	278	269	75.24
37	A	254	246	0.07
38	A	240	231	7.51
39	A	184	177	3.82

Unscaled Zero Point Vibrational Energy (zpe) 29551.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 28517.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.15655	0.15563	0.14932

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.014
H2	1.750	1.274	-0.200
H3	0.214	2.157	-0.092
H4	0.663	1.322	-1.597
C5	0.695	1.265	-0.503
H6	-1.981	0.886	0.037
H7	-1.981	-0.887	0.037
H8	-1.604	0.000	-1.458
C9	-1.485	-0.000	-0.370
H10	0.214	-2.157	-0.092
H11	1.750	-1.273	-0.201
H12	0.664	-1.322	-1.597
C13	0.696	-1.265	-0.503
H14	0.923	0.000	1.730
O15	-0.002	-0.000	1.451

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1789	2.1707	2.1880	1.5352	2.1660	2.1660	2.1736	1.5295	2.1707	2.1789	2.1880	1.5352	1.9511	1.4375
H2	2.1789		1.7756	1.7701	1.0973	3.7585	4.3177	3.8020	3.4812	3.7605	2.5472	3.1411	2.7653	2.4566	2.7242
H3	2.1707	1.7756		1.7788	1.0942	2.5391	3.7545	3.1340	2.7598	4.3141	3.7605	3.8167	3.4798	2.9117	2.6613
H4	2.1880	1.7701	1.7788		1.0957	3.1387	3.8128	2.6284	2.8052	3.8166	3.1410	2.6431	2.8082	3.5895	3.3884
C5	1.5352	1.0973	1.0942	1.0957		2.7563	3.4759	2.7927	2.5244	3.4798	2.7653	2.8082	2.5293	2.5768	2.4303
H6	2.1660	3.7585	2.5391	3.1387	2.7563		1.7731	1.7782	1.0941	3.7545	4.3177	3.8128	3.4759	3.4762	2.5886
H7	2.1660	4.3177	3.7545	3.8128	3.4759	1.7731		1.7782	1.0941	2.5391	3.7585	3.1385	2.7562	3.4762	2.5886
H8	2.1736	3.8020	3.1340	2.6284	2.7927	1.7782	1.7782		1.0943	3.1342	3.8020	2.6284	2.7928	4.0682	3.3211
C9	1.5295	3.4812	2.7598	2.8052	2.5244	1.0941	1.0941	1.0943		2.7599	3.4812	2.8052	2.5244	3.1953	2.3487
H10	2.1707	3.7605	4.3141	3.8166	3.4798	3.7545	2.5391	3.1342	2.7599		1.7756	1.7788	1.0942	2.9117	2.6613
H11	2.1789	2.5472	3.7605	3.1410	2.7653	4.3177	3.7585	3.8020	3.4812	1.7756		1.7701	1.0973	2.4566	2.7243
H12	2.1880	3.1411	3.8167	2.6431	2.8082	3.8128	3.1385	2.6284	2.8052	1.7788	1.7701		1.0957	3.5895	3.3884
C13	1.5352	2.7653	3.4798	2.8082	2.5293	3.4759	2.7562	2.7928	2.5244	1.0942	1.0973	1.0957		2.5767	2.4303
H14	1.9511	2.4566	2.9117	3.5895	2.5768	3.4762	3.4762	4.0682	3.1953	2.9117	2.4566	3.5895	2.5767		0.9662
O15	1.4375	2.7242	2.6613	3.3884	2.4303	2.5886	2.5886	3.3211	2.3487	2.6613	2.7243	3.3884	2.4303	0.9662

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	110.621	C1	C5	H3	110.162
C1	C5	H4	111.446	C1	C9	H6	110.185
C1	C9	H7	110.186	C1	C9	H8	110.776
C1	C13	H10	110.162	C1	C13	H11	110.621
C1	C13	H12	111.446	C1	O15	H14	106.884
H2	C5	H3	108.236	H2	C5	H4	107.638
H3	C5	H4	108.635	C5	C1	C9	110.914
C5	C1	C13	110.928	C5	C1	O15	109.633
H6	C9	H7	108.246	H6	C9	H8	108.692
H7	C9	H8	108.692	C9	C1	C13	110.914
C9	C1	O15	104.629	H10	C13	H11	108.236
H10	C13	H12	108.635	H11	C13	H12	107.638
C13	C1	O15	109.633

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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