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	-233.586405
Energy at 298.15K	-233.597552
Nuclear repulsion energy	199.314242

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	3765	3602	6.14
2	A	3151	3015	49.83
3	A	3149	3013	35.68
4	A	3143	3007	6.94
5	A	3142	3006	5.10
6	A	3122	2987	58.62
7	A	3115	2981	3.20
8	A	3067	2934	9.43
9	A	3049	2917	33.42
10	A	3044	2912	18.40
11	A	1541	1475	7.76
12	A	1531	1465	5.17
13	A	1522	1456	2.59
14	A	1509	1444	0.05
15	A	1505	1440	0.04
16	A	1497	1432	0.03
17	A	1446	1383	3.63
18	A	1428	1366	32.76
19	A	1417	1356	14.92
20	A	1387	1327	29.20
21	A	1276	1221	26.09
22	A	1260	1206	57.07
23	A	1177	1126	58.35
24	A	1053	1008	1.56
25	A	1037	992	10.26
26	A	962	921	0.00
27	A	955	913	33.35
28	A	933	892	1.05
29	A	919	879	0.09
30	A	759	726	1.84
31	A	464	444	12.95
32	A	458	438	9.25
33	A	410	392	0.46
34	A	340	325	26.72
35	A	335	321	1.07
36	A	314	300	84.86
37	A	272	260	0.05
38	A	259	248	1.97
39	A	202	193	2.72

Unscaled Zero Point Vibrational Energy (zpe) 29957.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28660.4 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 B3PW91/6-31G*

A	B	C
0.15721	0.15635	0.15006

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	-0.005	0.000	0.017
H2	1.746	1.275	-0.216
H3	0.209	2.155	-0.097
H4	0.648	1.317	-1.603
C5	0.688	1.261	-0.509
H6	-1.979	0.886	0.055
H7	-1.979	-0.886	0.055
H8	-1.615	-0.000	-1.444
C9	-1.485	-0.000	-0.356
H10	0.209	-2.155	-0.097
H11	1.746	-1.275	-0.216
H12	0.648	-1.317	-1.603
C13	0.688	-1.261	-0.509
H14	0.943	0.000	1.721
O15	0.014	-0.000	1.448

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1790	2.1689	2.1869	1.5319	2.1637	2.1637	2.1734	1.5259	2.1689	2.1790	2.1869	1.5319	1.9505	1.4314
H2	2.1790		1.7757	1.7699	1.0983	3.7552	4.3153	3.7991	3.4767	3.7610	2.5499	3.1379	2.7635	2.4538	2.7194
H3	2.1689	1.7757		1.7787	1.0950	2.5337	3.7498	3.1283	2.7536	4.3106	3.7610	3.8097	3.4742	2.9136	2.6589
H4	2.1869	1.7699	1.7787		1.0962	3.1357	3.8080	2.6228	2.7992	3.8098	3.1380	2.6331	2.8003	3.5871	3.3825
C5	1.5319	1.0983	1.0950	1.0962		2.7514	3.4700	2.7872	2.5170	3.4742	2.7635	2.8003	2.5219	2.5742	2.4234
H6	2.1637	3.7552	2.5337	3.1357	2.7514		1.7728	1.7790	1.0950	3.7498	4.3153	3.8080	3.4700	3.4783	2.5876
H7	2.1637	4.3153	3.7498	3.8080	3.4700	1.7728		1.7790	1.0950	2.5337	3.7552	3.1358	2.7514	3.4783	2.5876
H8	2.1734	3.7991	3.1283	2.6228	2.7872	1.7790	1.7790		1.0951	3.1283	3.7991	2.6228	2.7872	4.0694	3.3188
C9	1.5259	3.4767	2.7536	2.7992	2.5170	1.0950	1.0950	1.0951		2.7536	3.4767	2.7992	2.5170	3.1955	2.3456
H10	2.1689	3.7610	4.3106	3.8098	3.4742	3.7498	2.5337	3.1283	2.7536		1.7757	1.7787	1.0950	2.9136	2.6589
H11	2.1790	2.5499	3.7610	3.1380	2.7635	4.3153	3.7552	3.7991	3.4767	1.7757		1.7699	1.0983	2.4538	2.7194
H12	2.1869	3.1379	3.8097	2.6331	2.8003	3.8080	3.1358	2.6228	2.7992	1.7787	1.7699		1.0962	3.5871	3.3825
C13	1.5319	2.7635	3.4742	2.8003	2.5219	3.4700	2.7514	2.7872	2.5170	1.0950	1.0983	1.0962		2.5742	2.4234
H14	1.9505	2.4538	2.9136	3.5871	2.5742	3.4783	3.4783	4.0694	3.1955	2.9136	2.4538	3.5871	2.5742		0.9687
O15	1.4314	2.7194	2.6589	3.3825	2.4234	2.5876	2.5876	3.3188	2.3456	2.6589	2.7194	3.3825	2.4234	0.9687

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	110.805	C1	C5	H3	110.199
C1	C5	H4	111.558	C1	C9	H6	110.207
C1	C9	H7	110.207	C1	C9	H8	110.972
C1	C13	H10	110.199	C1	C13	H11	110.805
C1	C13	H12	111.558	C1	O15	H14	107.133
H2	C5	H3	108.108	H2	C5	H4	107.516
H3	C5	H4	108.536	C5	C1	C9	110.796
C5	C1	C13	110.796	C5	C1	O15	109.687
H6	C9	H7	108.096	H6	C9	H8	108.643
H7	C9	H8	108.643	C9	C1	C13	110.796
C9	C1	O15	104.916	H10	C13	H11	108.108
H10	C13	H12	108.536	H11	C13	H12	107.516
C13	C1	O15	109.687

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	C	0.260	0.730
2	H	0.151	0.114
3	H	0.178	0.129
4	H	0.164	0.132
5	C	-0.510	-0.545
6	H	0.176	0.129
7	H	0.176	0.129
8	H	0.160	0.098
9	C	-0.498	-0.465
10	H	0.178	0.129
11	H	0.151	0.114
12	H	0.164	0.132
13	C	-0.510	-0.545
14	H	0.395	0.392
15	O	-0.633	-0.674

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

	x	y	z	Total
	1.223	0.000	-0.909	1.524
CHELPG
AIM
ESP	1.204	0.000	-0.937	1.526

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.125	0.000	2.856
y	0.000	-32.940	0.000
z	2.856	0.000	-33.810

Traceless
	x	y	z
x	2.251	0.000	2.856
y	0.000	-0.473	0.000
z	2.856	0.000	-1.778

Polar
3z²-r²	-3.556
x²-y²	1.816
xy	0.000
xz	2.856
yz	0.000

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>	125.247
(<r²>)^1/2	11.191

	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-)