CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-233.611324
Energy at 298.15K	-233.622381
Nuclear repulsion energy	199.526298

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3692	9.95
2	A	3140	3019	42.29
3	A	3137	3016	32.88
4	A	3132	3011	7.92
5	A	3130	3009	4.03
6	A	3112	2992	52.94
7	A	3106	2986	2.57
8	A	3052	2934	8.96
9	A	3035	2918	28.94
10	A	3030	2913	17.59
11	A	1510	1451	7.06
12	A	1500	1442	3.95
13	A	1489	1432	2.06
14	A	1476	1419	0.08
15	A	1472	1415	0.01
16	A	1463	1406	0.02
17	A	1415	1361	4.47
18	A	1399	1345	36.31
19	A	1385	1332	14.71
20	A	1364	1312	20.66
21	A	1257	1209	23.39
22	A	1243	1195	53.82
23	A	1164	1119	53.90
24	A	1038	998	1.51
25	A	1022	983	8.89
26	A	948	911	32.93
27	A	946	909	0.00
28	A	921	885	0.79
29	A	907	872	0.12
30	A	756	727	1.41
31	A	459	441	9.91
32	A	454	436	8.08
33	A	405	389	0.39
34	A	334	321	12.07
35	A	332	319	0.94
36	A	290	279	80.13
37	A	262	252	0.07
38	A	248	239	5.73
39	A	188	181	2.96

Unscaled Zero Point Vibrational Energy (zpe) 29679.4 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 28533.7 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 B3PW91/6-31G(2df,p)

A	B	C
0.15748	0.15660	0.15033

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.020
H2	1.746	1.271	-0.223
H3	0.213	2.154	-0.094
H4	0.640	1.316	-1.601
C5	0.687	1.260	-0.509
H6	-1.979	0.885	0.054
H7	-1.979	-0.886	0.054
H8	-1.612	-0.000	-1.442
C9	-1.484	-0.000	-0.355
H10	0.213	-2.154	-0.094
H11	1.746	-1.271	-0.223
H12	0.640	-1.316	-1.601
C13	0.687	-1.260	-0.509
H14	0.937	0.000	1.721
O15	0.015	-0.000	1.446

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1773	2.1682	2.1850	1.5316	2.1636	2.1636	2.1723	1.5261	2.1682	2.1773	2.1850	1.5316	1.9446	1.4270
H2	2.1773		1.7740	1.7681	1.0969	3.7552	4.3130	3.7920	3.4740	3.7544	2.5412	3.1324	2.7579	2.4596	2.7200
H3	2.1682	1.7740		1.7769	1.0939	2.5372	3.7507	3.1290	2.7553	4.3084	3.7544	3.8071	3.4716	2.9082	2.6556
H4	2.1850	1.7681	1.7769		1.0950	3.1276	3.8003	2.6129	2.7918	3.8071	3.1325	2.6312	2.7980	3.5857	3.3778
C5	1.5316	1.0969	1.0939	1.0950		2.7505	3.4681	2.7831	2.5153	3.4717	2.7579	2.7980	2.5196	2.5732	2.4211
H6	2.1636	3.7552	2.5372	3.1276	2.7505		1.7711	1.7766	1.0938	3.7507	4.3130	3.8003	3.4681	3.4732	2.5883
H7	2.1636	4.3130	3.7507	3.8003	3.4681	1.7711		1.7766	1.0938	2.5372	3.7552	3.1277	2.7505	3.4732	2.5883
H8	2.1723	3.7920	3.1290	2.6129	2.7831	1.7766	1.7766		1.0938	3.1290	3.7920	2.6129	2.7831	4.0621	3.3152
C9	1.5261	3.4740	2.7553	2.7918	2.5153	1.0938	1.0938	1.0938		2.7553	3.4740	2.7919	2.5153	3.1896	2.3443
H10	2.1682	3.7544	4.3084	3.8071	3.4717	3.7507	2.5372	3.1290	2.7553		1.7740	1.7769	1.0939	2.9082	2.6557
H11	2.1773	2.5412	3.7544	3.1325	2.7579	4.3130	3.7552	3.7920	3.4740	1.7740		1.7681	1.0969	2.4596	2.7200
H12	2.1850	3.1324	3.8071	2.6312	2.7980	3.8003	3.1277	2.6129	2.7919	1.7769	1.7681		1.0950	3.5857	3.3778
C13	1.5316	2.7579	3.4716	2.7980	2.5196	3.4681	2.7505	2.7831	2.5153	1.0939	1.0969	1.0950		2.5732	2.4211
H14	1.9446	2.4596	2.9082	3.5857	2.5732	3.4732	3.4732	4.0621	3.1896	2.9082	2.4596	3.5857	2.5732		0.9615
O15	1.4270	2.7200	2.6556	3.3778	2.4211	2.5883	2.5883	3.3152	2.3443	2.6557	2.7200	3.3778	2.4211	0.9615

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	110.774	C1	C5	H3	110.235
C1	C5	H4	111.498	C1	C9	H6	110.252
C1	C9	H7	110.252	C1	C9	H8	110.944
C1	C13	H10	110.235	C1	C13	H11	110.774
C1	C13	H12	111.498	C1	O15	H14	107.410
H2	C5	H3	108.146	H2	C5	H4	107.535
H3	C5	H4	108.538	C5	C1	C9	110.695
C5	C1	C13	110.685	C5	C1	O15	109.786
H6	C9	H7	108.105	H6	C9	H8	108.607
H7	C9	H8	108.607	C9	C1	C13	110.695
C9	C1	O15	105.047	H10	C13	H11	108.146
H10	C13	H12	108.538	H11	C13	H12	107.535
C13	C1	O15	109.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.316
2	H	0.124
3	H	0.145
4	H	0.136
5	C	-0.461
6	H	0.144
7	H	0.144
8	H	0.133
9	C	-0.440
10	H	0.145
11	H	0.124
12	H	0.136
13	C	-0.461
14	H	0.290
15	O	-0.476

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

	x	y	z	Total
	1.118	0.000	-0.827	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.136	0.000	2.641
y	0.000	-32.872	0.000
z	2.641	0.000	-33.546

Traceless
	x	y	z
x	2.072	0.000	2.641
y	0.000	-0.531	0.000
z	2.641	0.000	-1.541

Polar
3z²-r²	-3.083
x²-y²	1.735
xy	0.000
xz	2.641
yz	0.000

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

	x	y	z
x	7.529	-0.003	0.133
y	-0.003	7.246	0.001
z	0.133	0.001	7.039

<r²> (average value of r²) Å²

<r²>	124.999
(<r²>)^1/2	11.180

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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