CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at B3PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-233.679668
Energy at 298.15K	-233.690756
Nuclear repulsion energy	199.851499

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3685	13.23
2	A	3125	3005	43.83
3	A	3122	3002	35.03
4	A	3116	2997	7.16
5	A	3115	2995	4.78
6	A	3098	2979	55.22
7	A	3092	2973	3.20
8	A	3045	2928	9.10
9	A	3029	2913	30.94
10	A	3024	2908	17.58
11	A	1508	1450	9.71
12	A	1499	1441	3.96
13	A	1489	1432	3.14
14	A	1477	1420	0.15
15	A	1473	1416	0.05
16	A	1464	1407	0.05
17	A	1416	1362	4.65
18	A	1398	1344	36.37
19	A	1388	1334	19.52
20	A	1361	1309	25.87
21	A	1259	1210	21.19
22	A	1236	1189	50.01
23	A	1159	1115	56.38
24	A	1040	1000	1.15
25	A	1024	985	10.01
26	A	950	914	0.00
27	A	937	901	36.74
28	A	921	886	1.63
29	A	909	874	0.05
30	A	755	726	1.99
31	A	462	444	10.59
32	A	454	436	8.83
33	A	407	392	0.30
34	A	336	323	11.09
35	A	333	320	0.99
36	A	281	270	72.08
37	A	261	251	0.09
38	A	245	236	17.32
39	A	196	188	2.48

Unscaled Zero Point Vibrational Energy (zpe) 29616.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 28479.0 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/cc-pVTZ

A	B	C
0.15785	0.15696	0.15113

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.015
H2	1.734	1.274	-0.230
H3	0.201	2.148	-0.102
H4	0.627	1.311	-1.604
C5	0.678	1.258	-0.514
H6	-1.975	0.878	0.071
H7	-1.970	-0.889	0.070
H8	-1.622	-0.004	-1.425
C9	-1.484	-0.004	-0.343
H10	0.212	-2.147	-0.102
H11	1.740	-1.265	-0.231
H12	0.633	-1.307	-1.604
C13	0.684	-1.255	-0.515
H14	0.951	0.002	1.721
O15	0.030	-0.000	1.447

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1702	2.1614	2.1773	1.5268	2.1568	2.1569	2.1654	1.5214	2.1614	2.1702	2.1774	1.5268	1.9556	1.4318
H2	2.1702		1.7697	1.7643	1.0938	3.7417	4.2997	3.7847	3.4643	3.7469	2.5392	3.1245	2.7529	2.4576	2.7095
H3	2.1614	1.7697		1.7721	1.0909	2.5246	3.7369	3.1153	2.7436	4.2956	3.7469	3.7930	3.4620	2.9141	2.6539
H4	2.1773	1.7643	1.7721		1.0920	3.1242	3.7927	2.6113	2.7883	3.7929	3.1239	2.6181	2.7878	3.5880	3.3738
C5	1.5268	1.0938	1.0909	1.0920		2.7425	3.4586	2.7771	2.5091	3.4620	2.7527	2.7880	2.5132	2.5788	2.4187
H6	2.1568	3.7417	2.5246	3.1242	2.7425		1.7671	1.7720	1.0909	3.7371	4.2997	3.7928	3.4587	3.4714	2.5851
H7	2.1569	4.2997	3.7369	3.7927	3.4586	1.7671		1.7720	1.0909	2.5249	3.7418	3.1236	2.7425	3.4717	2.5855
H8	2.1654	3.7847	3.1153	2.6113	2.7771	1.7720	1.7720		1.0909	3.1162	3.7849	2.6116	2.7775	4.0646	3.3133
C9	1.5214	3.4643	2.7436	2.7883	2.5091	1.0909	1.0909	1.0909		2.7441	3.4644	2.7883	2.5092	3.1923	2.3443
H10	2.1614	3.7469	4.2956	3.7929	3.4620	3.7371	2.5249	3.1162	2.7441		1.7697	1.7721	1.0909	2.9137	2.6537
H11	2.1702	2.5392	3.7469	3.1239	2.7527	4.2997	3.7418	3.7849	3.4644	1.7697		1.7643	1.0938	2.4578	2.7097
H12	2.1774	3.1245	3.7930	2.6181	2.7880	3.7928	3.1236	2.6116	2.7883	1.7721	1.7643		1.0920	3.5880	3.3738
C13	1.5268	2.7529	3.4620	2.7878	2.5132	3.4587	2.7425	2.7775	2.5092	1.0909	1.0938	1.0920		2.5788	2.4186
H14	1.9556	2.4576	2.9141	3.5880	2.5788	3.4714	3.4717	4.0646	3.1923	2.9137	2.4578	3.5880	2.5788		0.9612
O15	1.4318	2.7095	2.6539	3.3738	2.4187	2.5851	2.5855	3.3133	2.3443	2.6537	2.7097	3.3738	2.4186	0.9612

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	110.733	C1	C5	H3	110.206
C1	C5	H4	111.406	C1	C9	H6	110.220
C1	C9	H7	110.223	C1	C9	H8	110.905
C1	C13	H10	110.209	C1	C13	H11	110.732
C1	C13	H12	111.409	C1	O15	H14	107.996
H2	C5	H3	108.206	H2	C5	H4	107.639
H3	C5	H4	108.544	C5	C1	C9	110.802
C5	C1	C13	110.775	C5	C1	O15	109.627
H6	C9	H7	108.182	H6	C9	H8	108.621
H7	C9	H8	108.620	C9	C1	C13	110.809
C9	C1	O15	105.044	H10	C13	H11	108.203
H10	C13	H12	108.544	H11	C13	H12	107.636
C13	C1	O15	109.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.178
2	H	0.078
3	H	0.097
4	H	0.081
5	C	-0.267
6	H	0.091
7	H	0.091
8	H	0.079
9	C	-0.256
10	H	0.097
11	H	0.078
12	H	0.081
13	C	-0.267
14	H	0.189
15	O	-0.349

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

	x	y	z	Total
	1.138	0.003	-0.951	1.483
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.666	0.004	2.667
y	0.004	-33.496	0.007
z	2.667	0.007	-34.289

Traceless
	x	y	z
x	2.226	0.004	2.667
y	0.004	-0.519	0.007
z	2.667	0.007	-1.708

Polar
3z²-r²	-3.415
x²-y²	1.830
xy	0.004
xz	2.667
yz	0.007

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>	125.019
(<r²>)^1/2	11.181

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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