CCCBDB calculation results Page

using model chemistry: B1B95/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B1B95/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-233.611568
Energy at 298.15K	-233.622658
Nuclear repulsion energy	200.156470

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3700	13.27
2	A	3141	3015	48.18
3	A	3138	3013	36.18
4	A	3133	3008	9.81
5	A	3131	3006	5.74
6	A	3112	2988	60.48
7	A	3106	2982	3.50
8	A	3056	2934	10.47
9	A	3039	2917	32.31
10	A	3034	2913	18.63
11	A	1509	1449	9.64
12	A	1500	1440	5.60
13	A	1490	1430	3.19
14	A	1478	1419	0.20
15	A	1473	1414	0.00
16	A	1463	1405	0.06
17	A	1415	1358	6.72
18	A	1400	1344	39.63
19	A	1386	1331	22.73
20	A	1361	1306	22.61
21	A	1263	1213	21.45
22	A	1240	1191	49.88
23	A	1164	1117	61.49
24	A	1036	995	1.15
25	A	1021	981	9.47
26	A	946	908	0.00
27	A	944	906	35.01
28	A	924	887	1.18
29	A	909	873	0.07
30	A	761	730	1.92
31	A	457	439	16.89
32	A	447	429	10.64
33	A	397	381	0.22
34	A	334	321	23.40
35	A	330	316	0.92
36	A	300	288	75.68
37	A	264	254	0.05
38	A	250	240	4.85
39	A	197	189	1.22

Unscaled Zero Point Vibrational Energy (zpe) 29699.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 28514.3 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 B1B95/6-311G**

A	B	C
0.15858	0.15763	0.15135

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	0.000	0.013
H2	1.737	1.265	-0.217
H3	0.206	2.144	-0.093
H4	0.640	1.313	-1.599
C5	0.683	1.256	-0.510
H6	-1.968	0.883	0.067
H7	-1.967	-0.884	0.067
H8	-1.619	-0.000	-1.431
C9	-1.482	-0.000	-0.349
H10	0.206	-2.144	-0.093
H11	1.737	-1.265	-0.217
H12	0.640	-1.313	-1.599
C13	0.683	-1.256	-0.510
H14	0.944	0.000	1.710
O15	0.022	-0.000	1.441

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1662	2.1568	2.1777	1.5249	2.1516	2.1516	2.1646	1.5190	2.1568	2.1662	2.1777	1.5249	1.9451	1.4286
H2	2.1662		1.7698	1.7654	1.0939	3.7350	4.2918	3.7863	3.4609	3.7384	2.5291	3.1240	2.7473	2.4379	2.7003
H3	2.1568	1.7698		1.7738	1.0907	2.5177	3.7302	3.1171	2.7404	4.2874	3.7384	3.7957	3.4577	2.8968	2.6427
H4	2.1777	1.7654	1.7738		1.0920	3.1243	3.7951	2.6184	2.7912	3.7957	3.1240	2.6265	2.7907	3.5735	3.3693
C5	1.5249	1.0939	1.0907	1.0920		2.7381	3.4546	2.7794	2.5078	3.4577	2.7473	2.7907	2.5111	2.5637	2.4125
H6	2.1516	3.7350	2.5177	3.1243	2.7381		1.7670	1.7739	1.0907	3.7302	4.2918	3.7951	3.4546	3.4576	2.5742
H7	2.1516	4.2918	3.7302	3.7951	3.4546	1.7670		1.7739	1.0907	2.5177	3.7350	3.1244	2.7381	3.4576	2.5741
H8	2.1646	3.7863	3.1171	2.6184	2.7794	1.7739	1.7739		1.0909	3.1171	3.7863	2.6185	2.7794	4.0539	3.3079
C9	1.5190	3.4609	2.7404	2.7912	2.5078	1.0907	1.0907	1.0909		2.7404	3.4609	2.7912	2.5078	3.1815	2.3378
H10	2.1568	3.7384	4.2874	3.7957	3.4577	3.7302	2.5177	3.1171	2.7404		1.7698	1.7738	1.0907	2.8968	2.6427
H11	2.1662	2.5291	3.7384	3.1240	2.7473	4.2918	3.7350	3.7863	3.4609	1.7698		1.7654	1.0939	2.4379	2.7003
H12	2.1777	3.1240	3.7957	2.6265	2.7907	3.7951	3.1244	2.6185	2.7912	1.7738	1.7654		1.0920	3.5735	3.3693
C13	1.5249	2.7473	3.4577	2.7907	2.5111	3.4546	2.7381	2.7794	2.5078	1.0907	1.0939	1.0920		2.5637	2.4125
H14	1.9451	2.4379	2.8968	3.5735	2.5637	3.4576	3.4576	4.0539	3.1815	2.8968	2.4379	3.5735	2.5637		0.9602
O15	1.4286	2.7003	2.6427	3.3693	2.4125	2.5742	2.5741	3.3079	2.3378	2.6427	2.7003	3.3693	2.4125	0.9602

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	110.538	C1	C5	H3	109.986
C1	C5	H4	111.575	C1	C9	H6	109.981
C1	C9	H7	109.981	C1	C9	H8	111.004
C1	C13	H10	109.986	C1	C13	H11	110.538
C1	C13	H12	111.575	C1	O15	H14	107.400
H2	C5	H3	108.210	H2	C5	H4	107.723
H3	C5	H4	108.711	C5	C1	C9	110.951
C5	C1	C13	110.853	C5	C1	O15	109.497
H6	C9	H7	108.202	H6	C9	H8	108.805
H7	C9	H8	108.806	C9	C1	C13	110.951
C9	C1	O15	104.915	H10	C13	H11	108.210
H10	C13	H12	108.711	H11	C13	H12	107.723
C13	C1	O15	109.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	H	0.105
3	H	0.131
4	H	0.118
5	C	-0.285
6	H	0.128
7	H	0.128
8	H	0.115
9	C	-0.280
10	H	0.131
11	H	0.105
12	H	0.118
13	C	-0.285
14	H	0.235
15	O	-0.379

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

	x	y	z	Total
	1.182	0.000	-0.942	1.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.734	0.000	2.744
y	0.000	-33.540	0.000
z	2.744	0.000	-34.311

Traceless
	x	y	z
x	2.191	0.000	2.744
y	0.000	-0.517	0.000
z	2.744	0.000	-1.674

Polar
3z²-r²	-3.348
x²-y²	1.805
xy	0.000
xz	2.744
yz	0.000

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

	x	y	z
x	7.965	0.000	0.123
y	0.000	7.707	0.000
z	0.123	0.000	7.334

<r²> (average value of r²) Å²

<r²>	124.698
(<r²>)^1/2	11.167

	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: B1B95/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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