CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-233.624605
Energy at 298.15K	-233.635656
HF Energy	-233.624605
Nuclear repulsion energy	198.785602

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3673	6.09
2	A'	3067	3024	55.64
3	A'	3059	3016	9.08
4	A'	3040	2997	69.30
5	A'	2991	2949	12.12
6	A'	2974	2932	39.08
7	A'	1489	1468	7.88
8	A'	1478	1457	3.76
9	A'	1458	1438	0.08
10	A'	1396	1377	2.84
11	A'	1373	1353	24.07
12	A'	1341	1322	30.56
13	A'	1200	1183	37.52
14	A'	1138	1122	48.86
15	A'	1009	995	9.76
16	A'	905	892	5.00
17	A'	889	876	43.86
18	A'	730	720	2.79
19	A'	451	445	8.21
20	A'	409	403	0.36
21	A'	335	330	1.35
22	A'	266	262	0.07
23	A"	3066	3023	44.66
24	A"	3057	3015	7.78
25	A"	3033	2990	2.48
26	A"	2968	2927	23.21
27	A"	1471	1450	3.00
28	A"	1453	1432	0.03
29	A"	1446	1425	0.01
30	A"	1365	1345	12.09
31	A"	1227	1210	22.28
32	A"	1025	1011	1.38
33	A"	942	929	0.00
34	A"	887	875	0.05
35	A"	457	450	9.67
36	A"	336	331	11.57
37	A"	283	279	56.99
38	A"	248	245	26.72
39	A"	201	198	1.25

Unscaled Zero Point Vibrational Energy (zpe) 29091.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 28684.4 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 B97D3/cc-pVTZ

A	B	C
0.15592	0.15506	0.14975

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.014	0.000
O2	-0.487	1.377	0.000
C3	1.525	0.140	0.000
C4	-0.487	-0.707	1.263
C5	-0.487	-0.707	-1.263
H6	-1.452	1.335	0.000
H7	1.992	-0.849	0.000
H8	1.859	0.686	-0.887
H9	1.859	0.686	0.887
H10	-0.094	-1.728	1.313
H11	-0.094	-1.728	-1.313
H12	-0.164	-0.164	2.156
H13	-1.582	-0.769	1.274
H14	-0.164	-0.164	-2.156
H15	-1.582	-0.769	-1.274

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4480	1.5281	1.5342	1.5342	1.9637	2.1697	2.1649	2.1649	2.1839	2.1839	2.1694	2.1779	2.1694	2.1779
O2	1.4480		2.3613	2.4371	2.4371	0.9662	3.3319	2.6012	2.6012	3.3946	3.3946	2.6694	2.7257	2.6694	2.7257
C3	1.5281	2.3613		2.5215	2.5215	3.2072	1.0941	1.0938	1.0938	2.7989	2.7989	2.7551	3.4783	2.7551	3.4783
C4	1.5342	2.4371	2.5215		2.5260	2.5873	2.7858	3.4734	2.7536	1.0955	2.7991	1.0938	1.0968	3.4766	2.7636
C5	1.5342	2.4371	2.5215	2.5260		2.5873	2.7858	2.7536	3.4734	2.7991	1.0955	3.4766	2.7636	1.0938	1.0968
H6	1.9637	0.9662	3.2072	2.5873	2.5873		4.0780	3.4883	3.4883	3.5986	3.5986	2.9241	2.4628	2.9241	2.4628
H7	2.1697	3.3319	1.0941	2.7858	2.7858	4.0780		1.7777	1.7777	2.6170	2.6170	3.1251	3.7950	3.1251	3.7950
H8	2.1649	2.6012	1.0938	3.4734	2.7536	3.4883	1.7777		1.7744	3.8054	3.1338	3.7513	4.3155	2.5342	3.7554
H9	2.1649	2.6012	1.0938	2.7536	3.4734	3.4883	1.7777	1.7744		3.1338	3.8054	2.5342	3.7554	3.7513	4.3155
H10	2.1839	3.3946	2.7989	1.0955	2.7991	3.5986	2.6170	3.8054	3.1338		2.6266	1.7783	1.7707	3.8062	3.1347
H11	2.1839	3.3946	2.7989	2.7991	1.0955	3.5986	2.6170	3.1338	3.8054	2.6266		3.8062	3.1347	1.7783	1.7707
H12	2.1694	2.6694	2.7551	1.0938	3.4766	2.9241	3.1251	3.7513	2.5342	1.7783	3.8062		1.7762	4.3115	3.7600
H13	2.1779	2.7257	3.4783	1.0968	2.7636	2.4628	3.7950	4.3155	3.7554	1.7707	3.1347	1.7762		3.7600	2.5473
H14	2.1694	2.6694	2.7551	3.4766	1.0938	2.9241	3.1251	2.5342	3.7513	3.8062	1.7783	4.3115	3.7600		1.7762
H15	2.1779	2.7257	3.4783	2.7636	1.0968	2.4628	3.7950	3.7554	4.3155	3.1347	1.7707	3.7600	2.5473	1.7762

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	33.648	C1	C5	H3	34.675
C1	C5	H4	34.779	C1	C9	H6	30.602
C1	C9	H7	66.041	C1	C9	H8	65.826
C1	C13	H10	66.408	C1	C13	H11	44.314
C1	C13	H12	65.660	C1	O15	H14	65.660
H2	C5	H3	56.818	H2	C5	H4	58.806
H3	C5	H4	59.936	C5	C1	C9	138.770
C5	C1	C13	94.607	C5	C1	O15	28.122
H6	C9	H7	96.124	H6	C9	H8	75.279
H7	C9	H8	60.072	C9	C1	C13	119.595
C9	C1	O15	166.812	H10	C13	H11	56.642
H10	C13	H12	60.189	H11	C13	H12	97.647
C13	C1	O15	71.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.245
2	O	-0.349
3	C	-0.236
4	C	-0.249
5	C	-0.249
6	H	0.186
7	H	0.069
8	H	0.077
9	H	0.077
10	H	0.067
11	H	0.067
12	H	0.084
13	H	0.064
14	H	0.084
15	H	0.064

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

	x	y	z	Total
	-0.743	-1.238	0.000	1.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.675	-1.315	0.000
y	-1.315	-35.876	0.000
z	0.000	0.000	-33.803

Traceless
	x	y	z
x	4.165	-1.315	0.000
y	-1.315	-3.637	0.000
z	0.000	0.000	-0.528

Polar
3z²-r²	-1.056
x²-y²	5.202
xy	-1.315
xz	0.000
yz	0.000

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

	x	y	z
x	8.634	0.099	0.000
y	0.099	8.004	0.000
z	0.000	0.000	8.431

<r²> (average value of r²) Å²

<r²>	126.288
(<r²>)^1/2	11.238

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-233.624587
Energy at 298.15K	-233.635585
HF Energy	-233.624587
Nuclear repulsion energy	198.794528

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3674	6.20
2	A	3067	3024	56.40
3	A	3064	3021	45.58
4	A	3058	3015	9.34
5	A	3056	3013	6.37
6	A	3040	2997	69.25
7	A	3032	2989	2.89
8	A	2990	2948	11.02
9	A	2973	2932	39.18
10	A	2968	2926	23.38
11	A	1487	1467	7.85
12	A	1477	1457	3.93
13	A	1469	1448	2.97
14	A	1457	1437	0.13
15	A	1452	1432	0.02
16	A	1444	1424	0.03
17	A	1395	1376	2.55
18	A	1371	1352	24.82
19	A	1364	1345	12.26
20	A	1341	1322	31.43
21	A	1228	1210	22.12
22	A	1199	1182	38.29
23	A	1139	1123	49.10
24	A	1024	1009	1.38
25	A	1008	994	8.96
26	A	940	927	0.00
27	A	903	890	8.03
28	A	888	876	39.71
29	A	887	874	0.06
30	A	730	720	2.67
31	A	456	450	9.36
32	A	450	444	8.15
33	A	408	402	0.33
34	A	334	329	9.14
35	A	332	328	1.04
36	A	276	272	70.37
37	A	259	256	0.08
38	A	243	239	14.82
39	A	189	186	2.58

Unscaled Zero Point Vibrational Energy (zpe) 29060.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 28653.9 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 B97D3/cc-pVTZ

A	B	C
0.15596	0.15501	0.14980

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.014
H2	1.744	1.272	-0.236
H3	0.208	2.156	-0.104
H4	0.629	1.312	-1.612
C5	0.684	1.263	-0.519
H6	-1.981	0.887	0.068
H7	-1.981	-0.887	0.068
H8	-1.625	-0.000	-1.431
C9	-1.492	-0.000	-0.345
H10	0.208	-2.156	-0.104
H11	1.744	-1.272	-0.236
H12	0.630	-1.312	-1.612
C13	0.684	-1.262	-0.519
H14	0.960	0.000	1.723
O15	0.031	-0.000	1.461

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1777	2.1695	2.1836	1.5341	2.1654	2.1654	2.1694	1.5285	2.1695	2.1777	2.1836	1.5341	1.9636	1.4474
H2	2.1777		1.7764	1.7707	1.0969	3.7565	4.3157	3.7935	3.4783	3.7583	2.5443	3.1325	2.7618	2.4639	2.7262
H3	2.1695	1.7764		1.7785	1.0938	2.5359	3.7523	3.1253	2.7560	4.3115	3.7583	3.8050	3.4760	2.9241	2.6695
H4	2.1836	1.7707	1.7785		1.0954	3.1331	3.8042	2.6144	2.7976	3.8050	3.1325	2.6244	2.7976	3.5991	3.3942
C5	1.5341	1.0969	1.0938	1.0954		2.7542	3.4735	2.7847	2.5215	3.4760	2.7618	2.7976	2.5250	2.5879	2.4371
H6	2.1654	3.7565	2.5359	3.1331	2.7542		1.7741	1.7779	1.0939	3.7523	4.3157	3.8042	3.4735	3.4893	2.6021
H7	2.1654	4.3157	3.7523	3.8042	3.4735	1.7741		1.7779	1.0939	2.5359	3.7565	3.1330	2.7542	3.4893	2.6022
H8	2.1694	3.7935	3.1253	2.6144	2.7847	1.7779	1.7779		1.0940	3.1254	3.7935	2.6144	2.7847	4.0779	3.3318
C9	1.5285	3.4783	2.7560	2.7976	2.5215	1.0939	1.0939	1.0940		2.7561	3.4783	2.7976	2.5215	3.2078	2.3618
H10	2.1695	3.7583	4.3115	3.8050	3.4760	3.7523	2.5359	3.1254	2.7561		1.7764	1.7785	1.0938	2.9241	2.6695
H11	2.1777	2.5443	3.7583	3.1325	2.7618	4.3157	3.7565	3.7935	3.4783	1.7764		1.7707	1.0969	2.4639	2.7262
H12	2.1836	3.1325	3.8050	2.6244	2.7976	3.8042	3.1330	2.6144	2.7976	1.7785	1.7707		1.0954	3.5991	3.3942
C13	1.5341	2.7618	3.4760	2.7976	2.5250	3.4735	2.7542	2.7847	2.5215	1.0938	1.0969	1.0954		2.5878	2.4371
H14	1.9636	2.4639	2.9241	3.5991	2.5879	3.4893	3.4893	4.0779	3.2078	2.9241	2.4639	3.5991	2.5878		0.9660
O15	1.4474	2.7262	2.6695	3.3942	2.4371	2.6021	2.6022	3.3318	2.3618	2.6695	2.7262	3.3942	2.4371	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	110.666	C1	C5	H3	110.187
C1	C5	H4	111.321	C1	C9	H6	110.218
C1	C9	H7	110.219	C1	C9	H8	110.779
C1	C13	H10	110.187	C1	C13	H11	110.666
C1	C13	H12	111.321	C1	O15	H14	107.607
H2	C5	H3	108.265	H2	C5	H4	107.663
H3	C5	H4	108.639	C5	C1	C9	110.817
C5	C1	C13	110.738	C5	C1	O15	109.587
H6	C9	H7	108.263	H6	C9	H8	108.649
H7	C9	H8	108.649	C9	C1	C13	110.817
C9	C1	O15	105.141	H10	C13	H11	108.265
H10	C13	H12	108.639	H11	C13	H12	107.663
C13	C1	O15	109.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.245
2	H	0.064
3	H	0.084
4	H	0.067
5	C	-0.249
6	H	0.077
7	H	0.077
8	H	0.069
9	C	-0.236
10	H	0.084
11	H	0.064
12	H	0.067
13	C	-0.249
14	H	0.186
15	O	-0.348

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

	x	y	z	Total
	1.093	0.000	-0.940	1.442
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.972	0.000	2.606
y	0.000	-33.809	0.000
z	2.606	0.000	-34.575

Traceless
	x	y	z
x	2.220	0.000	2.606
y	0.000	-0.535	0.000
z	2.606	0.000	-1.685

Polar
3z²-r²	-3.370
x²-y²	1.837
xy	0.000
xz	2.606
yz	0.000

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

	x	y	z
x	8.633	0.000	0.107
y	0.000	8.431	0.000
z	0.107	0.000	8.004

<r²> (average value of r²) Å²

<r²>	126.279
(<r²>)^1/2	11.237

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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