CCCBDB calculation results Page

using model chemistry: B3PW91/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-233.601872
Energy at 298.15K	-233.613001
Nuclear repulsion energy	199.166850

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3665	12.03
2	A	3145	3035	38.85
3	A	3141	3031	30.58
4	A	3136	3026	9.74
5	A	3135	3025	3.61
6	A	3116	3007	52.43
7	A	3110	3001	3.04
8	A	3051	2945	10.44
9	A	3035	2929	30.49
10	A	3031	2924	20.34
11	A	1486	1434	9.00
12	A	1478	1427	3.53
13	A	1466	1414	2.12
14	A	1452	1401	0.16
15	A	1447	1397	0.00
16	A	1437	1387	0.03
17	A	1401	1352	10.81
18	A	1390	1341	33.71
19	A	1373	1325	17.92
20	A	1350	1303	18.34
21	A	1254	1210	24.42
22	A	1234	1191	57.19
23	A	1161	1120	57.66
24	A	1029	993	1.07
25	A	1014	979	7.62
26	A	945	912	31.17
27	A	938	905	0.01
28	A	920	888	1.36
29	A	907	875	0.13
30	A	760	733	1.92
31	A	462	446	12.12
32	A	456	440	8.73
33	A	409	395	0.35
34	A	338	326	23.33
35	A	335	324	1.10
36	A	312	301	72.50
37	A	268	259	0.05
38	A	254	245	3.83
39	A	195	189	1.35

Unscaled Zero Point Vibrational Energy (zpe) 29582.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 28547.5 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/cc-pVDZ

A	B	C
0.15716	0.15628	0.15000

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.017
H2	1.752	1.270	-0.220
H3	0.213	2.159	-0.085
H4	0.641	1.325	-1.606
C5	0.687	1.261	-0.508
H6	-1.982	0.888	0.057
H7	-1.980	-0.892	0.055
H8	-1.617	-0.001	-1.451
C9	-1.484	-0.001	-0.358
H10	0.220	-2.159	-0.081
H11	1.756	-1.265	-0.223
H12	0.640	-1.325	-1.606
C13	0.690	-1.260	-0.508
H14	0.940	0.001	1.720
O15	0.012	-0.000	1.448

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1815	2.1728	2.1923	1.5310	2.1673	2.1673	2.1792	1.5255	2.1728	2.1815	2.1923	1.5310	1.9478	1.4312
H2	2.1815		1.7831	1.7781	1.1035	3.7640	4.3224	3.8054	3.4800	3.7587	2.5351	3.1463	2.7591	2.4561	2.7246
H3	2.1728	1.7831		1.7877	1.1005	2.5404	3.7605	3.1429	2.7609	4.3183	3.7584	3.8265	3.4779	2.9059	2.6556
H4	2.1923	1.7781	1.7877		1.1017	3.1364	3.8139	2.6224	2.7985	3.8259	3.1402	2.6501	2.8085	3.5923	3.3879
C5	1.5310	1.1035	1.1005	1.1017		2.7535	3.4738	2.7907	2.5158	3.4778	2.7572	2.8105	2.5205	2.5715	2.4227
H6	2.1673	3.7640	2.5404	3.1364	2.7535		1.7802	1.7875	1.1004	3.7615	4.3224	3.8128	3.4737	3.4768	2.5879
H7	2.1673	4.3224	3.7605	3.8139	3.4738	1.7802		1.7875	1.1004	2.5419	3.7647	3.1323	2.7529	3.4775	2.5887
H8	2.1792	3.8054	3.1429	2.6224	2.7907	1.7875	1.7875		1.1003	3.1472	3.8050	2.6212	2.7915	4.0726	3.3243
C9	1.5255	3.4800	2.7609	2.7985	2.5158	1.1004	1.1004	1.1003		2.7630	3.4801	2.7966	2.5159	3.1926	2.3448
H10	2.1728	3.7587	4.3183	3.8259	3.4778	3.7615	2.5419	3.1472	2.7630		1.7831	1.7877	1.1005	2.9030	2.6537
H11	2.1815	2.5351	3.7584	3.1402	2.7572	4.3224	3.7647	3.8050	3.4801	1.7831		1.7781	1.1036	2.4584	2.7266
H12	2.1923	3.1463	3.8265	2.6501	2.8105	3.8128	3.1323	2.6212	2.7966	1.7877	1.7781		1.1017	3.5932	3.3878
C13	1.5310	2.7591	3.4779	2.8085	2.5205	3.4737	2.7529	2.7915	2.5159	1.1005	1.1036	1.1017		2.5715	2.4227
H14	1.9478	2.4561	2.9059	3.5923	2.5715	3.4768	3.4775	4.0726	3.1926	2.9030	2.4584	3.5932	2.5715		0.9672
O15	1.4312	2.7246	2.6556	3.3879	2.4227	2.5879	2.5887	3.3243	2.3448	2.6537	2.7266	3.3878	2.4227	0.9672

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	110.745	C1	C5	H3	110.237
C1	C5	H4	111.721	C1	C9	H6	110.196
C1	C9	H7	110.199	C1	C9	H8	111.149
C1	C13	H10	110.237	C1	C13	H11	110.745
C1	C13	H12	111.723	C1	O15	H14	107.014
H2	C5	H3	107.993	H2	C5	H4	107.478
H3	C5	H4	108.538	C5	C1	C9	110.794
C5	C1	C13	110.798	C5	C1	O15	109.694
H6	C9	H7	107.968	H6	C9	H8	108.624
H7	C9	H8	108.623	C9	C1	C13	110.797
C9	C1	O15	104.901	H10	C13	H11	107.992
H10	C13	H12	108.539	H11	C13	H12	107.477
C13	C1	O15	109.693

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.187
2	H	0.023
3	H	0.043
4	H	0.035
5	C	-0.006
6	H	0.041
7	H	0.041
8	H	0.033
9	C	0.007
10	H	0.043
11	H	0.023
12	H	0.035
13	C	-0.006
14	H	0.140
15	O	-0.266

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

	x	y	z	Total
	1.148	0.001	-0.818	1.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.505	0.002	2.665
y	0.002	-33.213	0.003
z	2.665	0.003	-33.825

Traceless
	x	y	z
x	2.014	0.002	2.665
y	0.002	-0.548	0.003
z	2.665	0.003	-1.466

Polar
3z²-r²	-2.932
x²-y²	1.708
xy	0.002
xz	2.665
yz	0.003

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>	125.491
(<r²>)^1/2	11.202

	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-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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