CCCBDB calculation results Page

using model chemistry: B3PW91/6-31G

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

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

Geometric Data calculated at B3PW91/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-233.526370
Energy at 298.15K	-233.537541
Nuclear repulsion energy	198.217222

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3501	2.60
2	A	3162	3028	33.30
3	A	3159	3025	51.89
4	A	3152	3018	2.60
5	A	3151	3018	7.93
6	A	3129	2997	59.73
7	A	3122	2990	2.15
8	A	3066	2936	11.77
9	A	3048	2919	33.63
10	A	3043	2914	19.54
11	A	1556	1490	13.44
12	A	1544	1478	7.54
13	A	1537	1472	4.42
14	A	1527	1462	0.30
15	A	1524	1460	0.29
16	A	1514	1450	0.08
17	A	1464	1402	4.58
18	A	1439	1378	24.21
19	A	1437	1376	17.61
20	A	1391	1332	27.48
21	A	1297	1242	34.52
22	A	1262	1209	35.46
23	A	1170	1121	72.45
24	A	1071	1026	1.72
25	A	1053	1008	15.66
26	A	990	948	0.00
27	A	953	913	1.41
28	A	939	899	0.06
29	A	912	874	38.35
30	A	753	721	5.65
31	A	458	439	11.21
32	A	454	435	11.40
33	A	415	397	0.56
34	A	342	328	30.11
35	A	339	325	2.05
36	A	311	298	117.12
37	A	267	256	0.08
38	A	254	243	3.29
39	A	199	191	3.33

Unscaled Zero Point Vibrational Energy (zpe) 30028.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 28758.5 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

A	B	C
0.15516	0.15415	0.14901

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	-0.003
H2	1.753	1.272	-0.203
H3	0.214	2.155	-0.089
H4	0.665	1.330	-1.600
C5	0.698	1.266	-0.506
H6	-1.976	0.886	0.040
H7	-1.976	-0.887	0.040
H8	-1.613	-0.000	-1.462
C9	-1.486	-0.000	-0.374
H10	0.215	-2.154	-0.089
H11	1.754	-1.271	-0.203
H12	0.666	-1.329	-1.600
C13	0.698	-1.265	-0.506
H14	0.918	0.000	1.786
O15	-0.005	-0.000	1.465

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1797	2.1674	2.1831	1.5331	2.1608	2.1608	2.1709	1.5261	2.1674	2.1797	2.1831	1.5331	2.0136	1.4683
H2	2.1797		1.7781	1.7715	1.0979	3.7572	4.3155	3.8127	3.4843	3.7573	2.5426	3.1461	2.7644	2.5039	2.7371
H3	2.1674	1.7781		1.7795	1.0945	2.5343	3.7497	3.1412	2.7594	4.3089	3.7573	3.8239	3.4793	2.9414	2.6654
H4	2.1831	1.7715	1.7795		1.0960	3.1403	3.8175	2.6414	2.8100	3.8239	3.1461	2.6586	2.8162	3.6459	3.4072
C5	1.5331	1.0979	1.0945	1.0960		2.7556	3.4757	2.8033	2.5279	3.4793	2.7644	2.8162	2.5314	2.6274	2.4458
H6	2.1608	3.7572	2.5343	3.1403	2.7556		1.7725	1.7814	1.0942	3.7497	4.3154	3.8175	3.4757	3.4942	2.5884
H7	2.1608	4.3155	3.7497	3.8175	3.4757	1.7725		1.7814	1.0942	2.5343	3.7571	3.1401	2.7555	3.4943	2.5886
H8	2.1709	3.8127	3.1412	2.6414	2.8033	1.7814	1.7814		1.0952	3.1415	3.8128	2.6416	2.8035	4.1180	3.3399
C9	1.5261	3.4843	2.7594	2.8100	2.5279	1.0942	1.0942	1.0952		2.7595	3.4843	2.8100	2.5279	3.2322	2.3615
H10	2.1674	3.7573	4.3089	3.8239	3.4793	3.7497	2.5343	3.1415	2.7595		1.7781	1.7795	1.0945	2.9413	2.6654
H11	2.1797	2.5426	3.7573	3.1461	2.7644	4.3154	3.7571	3.8128	3.4843	1.7781		1.7715	1.0979	2.5039	2.7372
H12	2.1831	3.1461	3.8239	2.6586	2.8162	3.8175	3.1401	2.6416	2.8100	1.7795	1.7715		1.0960	3.6459	3.4072
C13	1.5331	2.7644	3.4793	2.8162	2.5314	3.4757	2.7555	2.8035	2.5279	1.0945	1.0979	1.0960		2.6273	2.4458
H14	2.0136	2.5039	2.9414	3.6459	2.6274	3.4942	3.4943	4.1180	3.2322	2.9413	2.5039	3.6459	2.6273		0.9776
O15	1.4683	2.7371	2.6654	3.4072	2.4458	2.5884	2.5886	3.3399	2.3615	2.6654	2.7372	3.4072	2.4458	0.9776

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	110.796	C1	C5	H3	110.026
C1	C5	H4	111.183	C1	C9	H6	110.010
C1	C9	H7	110.011	C1	C9	H8	110.750
C1	C13	H10	110.026	C1	C13	H11	110.796
C1	C13	H12	111.183	C1	O15	H14	109.175
H2	C5	H3	108.393	H2	C5	H4	107.694
H3	C5	H4	108.660	C5	C1	C9	111.444
C5	C1	C13	111.299	C5	C1	O15	109.135
H6	C9	H7	108.186	H6	C9	H8	108.915
H7	C9	H8	108.915	C9	C1	C13	111.445
C9	C1	O15	104.098	H10	C13	H11	108.393
H10	C13	H12	108.660	H11	C13	H12	107.693
C13	C1	O15	109.135

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.171
2	H	0.144
3	H	0.175
4	H	0.157
5	C	-0.460
6	H	0.172
7	H	0.172
8	H	0.148
9	C	-0.438
10	H	0.175
11	H	0.144
12	H	0.157
13	C	-0.460
14	H	0.359
15	O	-0.613

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

	x	y	z	Total
	1.442	0.000	-1.197	1.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.195	0.000	3.285
y	0.000	-32.839	0.001
z	3.285	0.001	-34.314

Traceless
	x	y	z
x	2.382	0.000	3.285
y	0.000	-0.084	0.001
z	3.285	0.001	-2.297

Polar
3z²-r²	-4.595
x²-y²	1.644
xy	0.000
xz	3.285
yz	0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	126.433
(<r²>)^1/2	11.244

	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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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