CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-233.601694
Energy at 298.15K	-233.612918
HF Energy	-233.601694
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3628	8.60
2	A'	3165	3002	53.04
3	A'	3158	2995	6.24
4	A'	3139	2977	58.18
5	A'	3079	2921	10.16
6	A'	3063	2906	32.92
7	A'	1553	1473	7.59
8	A'	1542	1462	6.12
9	A'	1520	1442	0.05
10	A'	1462	1386	5.36
11	A'	1444	1369	34.82
12	A'	1402	1329	30.08
13	A'	1280	1215	61.80
14	A'	1189	1128	60.04
15	A'	1050	995	11.50
16	A'	972	922	32.49
17	A'	945	897	0.10
18	A'	766	727	1.77
19	A'	471	447	9.45
20	A'	421	399	0.42
21	A'	347	330	1.39
22	A'	272	258	0.05
23	A"	3163	3000	35.45
24	A"	3156	2994	4.72
25	A"	3133	2972	3.69
26	A"	3059	2902	18.94
27	A"	1532	1453	2.65
28	A"	1514	1436	0.01
29	A"	1506	1428	0.06
30	A"	1431	1357	16.95
31	A"	1288	1221	25.42
32	A"	1062	1008	1.86
33	A"	973	923	0.00
34	A"	929	881	0.04
35	A"	475	450	13.26
36	A"	350	332	35.70
37	A"	327	311	82.06
38	A"	260	247	0.65
39	A"	190	180	1.89

Unscaled Zero Point Vibrational Energy (zpe) 30206.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 28650.8 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 wB97X-D/6-31G*

A	B	C
0.15739	0.15664	0.15036

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.023	0.000
O2	-0.484	1.363	0.000
C3	1.518	0.146	0.000
C4	-0.484	-0.706	1.260
C5	-0.484	-0.706	-1.260
H6	-1.447	1.329	0.000
H7	1.988	-0.843	0.000
H8	1.851	0.693	-0.887
H9	1.851	0.693	0.887
H10	-0.086	-1.725	1.310
H11	-0.086	-1.725	-1.310
H12	-0.163	-0.161	2.154
H13	-1.579	-0.774	1.274
H14	-0.163	-0.161	-2.154
H15	-1.579	-0.774	-1.274

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4241	1.5259	1.5330	1.5330	1.9472	2.1708	2.1621	2.1621	2.1859	2.1859	2.1676	2.1776	2.1676	2.1776
O2	1.4241		2.3428	2.4227	2.4227	0.9640	3.3130	2.5860	2.5860	3.3785	3.3785	2.6582	2.7185	2.6582	2.7185
C3	1.5259	2.3428		2.5141	2.5141	3.1923	1.0950	1.0945	1.0945	2.7908	2.7908	2.7492	3.4729	2.7492	3.4729
C4	1.5330	2.4227	2.5141		2.5205	2.5800	2.7775	3.4671	2.7474	1.0957	2.7934	1.0946	1.0976	3.4722	2.7618
C5	1.5330	2.4227	2.5141	2.5205		2.5800	2.7775	2.7474	3.4671	2.7934	1.0957	3.4722	2.7618	1.0946	1.0976
H6	1.9472	0.9640	3.1923	2.5800	2.5800		4.0639	3.4741	3.4741	3.5914	3.5914	2.9170	2.4621	2.9170	2.4621
H7	2.1708	3.3130	1.0950	2.7775	2.7775	4.0639		1.7796	1.7796	2.6061	2.6061	3.1190	3.7881	3.1190	3.7881
H8	2.1621	2.5860	1.0945	3.4671	2.7474	3.4741	1.7796		1.7746	3.7984	3.1272	3.7463	4.3117	2.5278	3.7508
H9	2.1621	2.5860	1.0945	2.7474	3.4671	3.4741	1.7796	1.7746		3.1272	3.7984	2.5278	3.7508	3.7463	4.3117
H10	2.1859	3.3785	2.7908	1.0957	2.7934	3.5914	2.6061	3.7984	3.1272		2.6195	1.7791	1.7714	3.8013	3.1325
H11	2.1859	3.3785	2.7908	2.7934	1.0957	3.5914	2.6061	3.1272	3.7984	2.6195		3.8013	3.1325	1.7791	1.7714
H12	2.1676	2.6582	2.7492	1.0946	3.4722	2.9170	3.1190	3.7463	2.5278	1.7791	3.8013		1.7764	4.3077	3.7593
H13	2.1776	2.7185	3.4729	1.0976	2.7618	2.4621	3.7881	4.3117	3.7508	1.7714	3.1325	1.7764		3.7593	2.5481
H14	2.1676	2.6582	2.7492	3.4722	1.0946	2.9170	3.1190	2.5278	3.7463	3.8013	1.7791	4.3077	3.7593		1.7764
H15	2.1776	2.7185	3.4729	2.7618	1.0976	2.4621	3.7881	3.7508	4.3117	3.1325	1.7714	3.7593	2.5481	1.7764

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	33.538	C1	C5	H3	34.635
C1	C5	H4	34.706	C1	C9	H6	30.436
C1	C9	H7	66.005	C1	C9	H8	65.771
C1	C13	H10	66.295	C1	C13	H11	44.226
C1	C13	H12	65.575	C1	O15	H14	65.575
H2	C5	H3	56.624	H2	C5	H4	58.654
H3	C5	H4	59.915	C5	C1	C9	138.912
C5	C1	C13	94.598	C5	C1	O15	28.142
H6	C9	H7	95.937	H6	C9	H8	75.203
H7	C9	H8	60.093	C9	C1	C13	119.607
C9	C1	O15	166.971	H10	C13	H11	56.727
H10	C13	H12	60.195	H11	C13	H12	97.649
C13	C1	O15	71.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.274
2	O	-0.645
3	C	-0.487
4	C	-0.499
5	C	-0.499
6	H	0.398
7	H	0.154
8	H	0.172
9	H	0.172
10	H	0.159
11	H	0.159
12	H	0.175
13	H	0.146
14	H	0.175
15	H	0.146

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

	x	y	z	Total
	-0.876	-1.276	0.000	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.671	-1.449	0.000
y	-1.449	-35.365	0.000
z	0.000	0.000	-32.969

Traceless
	x	y	z
x	4.496	-1.449	0.000
y	-1.449	-4.045	0.000
z	0.000	0.000	-0.451

Polar
3z²-r²	-0.902
x²-y²	5.694
xy	-1.449
xz	0.000
yz	0.000

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

	x	y	z
x	7.222	0.001	0.000
y	0.001	6.711	0.000
z	0.000	0.000	6.826

<r²> (average value of r²) Å²

<r²>	125.087
(<r²>)^1/2	11.184

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-233.601720
Energy at 298.15K	-233.612991
HF Energy	-233.601720
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3636	8.71
2	A	3169	3006	33.57
3	A	3167	3004	52.11
4	A	3160	2998	3.87
5	A	3160	2997	9.10
6	A	3135	2973	57.50
7	A	3128	2967	3.46
8	A	3082	2924	11.32
9	A	3060	2902	35.22
10	A	3055	2897	16.57
11	A	1557	1476	7.78
12	A	1542	1463	5.88
13	A	1532	1453	2.68
14	A	1522	1444	0.01
15	A	1518	1440	0.03
16	A	1505	1428	0.02
17	A	1464	1389	5.96
18	A	1445	1371	32.88
19	A	1433	1359	16.82
20	A	1403	1331	32.31
21	A	1290	1223	25.61
22	A	1282	1216	61.48
23	A	1190	1129	58.80
24	A	1064	1010	1.88
25	A	1052	998	11.76
26	A	977	926	0.00
27	A	973	923	31.95
28	A	946	897	0.08
29	A	932	884	0.03
30	A	766	727	1.80
31	A	477	452	12.89
32	A	471	446	9.47
33	A	424	402	0.41
34	A	351	333	29.04
35	A	347	329	1.21
36	A	327	311	88.94
37	A	279	265	0.05
38	A	268	254	0.60
39	A	203	192	2.58

Unscaled Zero Point Vibrational Energy (zpe) 30243.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 28685.5 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 wB97X-D/6-31G*

A	B	C
0.15738	0.15667	0.15036

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.014
H2	1.745	1.273	-0.232
H3	0.211	2.155	-0.092
H4	0.630	1.319	-1.605
C5	0.684	1.262	-0.513
H6	-1.978	0.886	0.072
H7	-1.978	-0.887	0.071
H8	-1.629	-0.000	-1.430
C9	-1.490	-0.000	-0.345
H10	0.211	-2.155	-0.092
H11	1.745	-1.272	-0.232
H12	0.630	-1.318	-1.605
C13	0.684	-1.262	-0.513
H14	0.956	0.000	1.712
O15	0.027	-0.000	1.446

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1784	2.1682	2.1830	1.5319	2.1631	2.1631	2.1732	1.5268	2.1682	2.1784	2.1830	1.5319	1.9513	1.4317
H2	2.1784		1.7752	1.7699	1.0976	3.7554	4.3145	3.8001	3.4780	3.7576	2.5452	3.1375	2.7621	2.4540	2.7174
H3	2.1682	1.7752		1.7786	1.0943	2.5352	3.7506	3.1334	2.7566	4.3095	3.7576	3.8115	3.4750	2.9078	2.6538
H4	2.1830	1.7699	1.7786		1.0953	3.1304	3.8044	2.6212	2.7965	3.8115	3.1375	2.6369	2.8028	3.5849	3.3779
C5	1.5319	1.0976	1.0943	1.0953		2.7514	3.4705	2.7903	2.5193	3.4750	2.7621	2.8029	2.5242	2.5725	2.4208
H6	2.1631	3.7554	2.5352	3.1304	2.7514		1.7727	1.7786	1.0942	3.7506	4.3145	3.8044	3.4705	3.4764	2.5876
H7	2.1631	4.3145	3.7506	3.8044	3.4705	1.7727		1.7786	1.0942	2.5352	3.7554	3.1303	2.7513	3.4764	2.5876
H8	2.1732	3.8001	3.1334	2.6212	2.7903	1.7786	1.7786		1.0949	3.1335	3.8001	2.6212	2.7903	4.0692	3.3191
C9	1.5268	3.4780	2.7566	2.7965	2.5193	1.0942	1.0942	1.0949		2.7566	3.4780	2.7964	2.5193	3.1955	2.3466
H10	2.1682	3.7576	4.3095	3.8115	3.4750	3.7506	2.5352	3.1335	2.7566		1.7752	1.7786	1.0943	2.9077	2.6538
H11	2.1784	2.5452	3.7576	3.1375	2.7621	4.3145	3.7554	3.8001	3.4780	1.7752		1.7699	1.0976	2.4540	2.7174
H12	2.1830	3.1375	3.8115	2.6369	2.8029	3.8044	3.1303	2.6212	2.7964	1.7786	1.7699		1.0953	3.5849	3.3779
C13	1.5319	2.7621	3.4750	2.8028	2.5242	3.4705	2.7513	2.7903	2.5193	1.0943	1.0976	1.0953		2.5725	2.4208
H14	1.9513	2.4540	2.9078	3.5849	2.5725	3.4764	3.4764	4.0692	3.1955	2.9077	2.4540	3.5849	2.5725		0.9660
O15	1.4317	2.7174	2.6538	3.3779	2.4208	2.5876	2.5876	3.3191	2.3466	2.6538	2.7174	3.3779	2.4208	0.9660

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	110.191
C1	C5	H4	111.299	C1	C9	H6	110.145
C1	C9	H7	110.145	C1	C9	H8	110.902
C1	C13	H10	110.191	C1	C13	H11	110.797
C1	C13	H12	111.299	C1	O15	H14	107.343
H2	C5	H3	108.175	H2	C5	H4	107.629
H3	C5	H4	108.646	C5	C1	C9	110.904
C5	C1	C13	110.953	C5	C1	O15	109.489
H6	C9	H7	108.210	H6	C9	H8	108.687
H7	C9	H8	108.687	C9	C1	C13	110.905
C9	C1	O15	104.918	H10	C13	H11	108.175
H10	C13	H12	108.646	H11	C13	H12	107.629
C13	C1	O15	109.489

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.274
2	H	0.146
3	H	0.175
4	H	0.159
5	C	-0.499
6	H	0.172
7	H	0.172
8	H	0.154
9	C	-0.487
10	H	0.175
11	H	0.146
12	H	0.159
13	C	-0.499
14	H	0.398
15	O	-0.645

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

	x	y	z	Total
	1.237	0.000	-0.930	1.548
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.128	0.000	2.873
y	0.000	-32.970	0.001
z	2.873	0.001	-33.908

Traceless
	x	y	z
x	2.311	0.000	2.873
y	0.000	-0.452	0.001
z	2.873	0.001	-1.859

Polar
3z²-r²	-3.719
x²-y²	1.842
xy	0.000
xz	2.873
yz	0.001

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

	x	y	z
x	7.171	0.000	0.154
y	0.000	6.819	0.000
z	0.154	0.000	6.755

<r²> (average value of r²) Å²

<r²>	125.079
(<r²>)^1/2	11.184

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

using model chemistry: wB97X-D/6-31G*

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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