CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-233.638317
Energy at 298.15K	-233.649480
Nuclear repulsion energy	199.601769

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3657	5.07
2	A	3130	3013	58.60
3	A	3127	3010	42.72
4	A	3120	3004	8.23
5	A	3119	3003	5.77
6	A	3099	2984	67.19
7	A	3092	2977	4.02
8	A	3049	2935	9.72
9	A	3031	2918	38.92
10	A	3025	2912	20.60
11	A	1529	1472	11.68
12	A	1519	1463	7.41
13	A	1509	1452	4.18
14	A	1496	1440	0.21
15	A	1491	1435	0.00
16	A	1481	1426	0.10
17	A	1433	1380	4.67
18	A	1416	1363	42.67
19	A	1403	1351	21.80
20	A	1379	1328	28.14
21	A	1267	1220	24.05
22	A	1246	1200	51.13
23	A	1173	1129	62.19
24	A	1047	1008	1.39
25	A	1032	994	10.79
26	A	957	922	0.01
27	A	945	910	34.15
28	A	929	895	2.17
29	A	914	880	0.07
30	A	758	730	1.93
31	A	464	447	15.42
32	A	457	440	10.75
33	A	412	397	0.38
34	A	342	330	29.10
35	A	337	325	1.21
36	A	307	296	91.14
37	A	272	262	0.04
38	A	259	249	2.20
39	A	199	192	2.63

Unscaled Zero Point Vibrational Energy (zpe) 29782.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 28671.7 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 B3PW91/6-311G*

A	B	C
0.15767	0.15675	0.15045

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.014
H2	1.739	1.278	-0.211
H3	0.203	2.152	-0.097
H4	0.650	1.321	-1.600
C5	0.684	1.261	-0.508
H6	-1.978	0.879	0.058
H7	-1.974	-0.889	0.057
H8	-1.620	-0.003	-1.440
C9	-1.483	-0.004	-0.356
H10	0.214	-2.151	-0.097
H11	1.746	-1.270	-0.211
H12	0.656	-1.318	-1.600
C13	0.690	-1.257	-0.508
H14	0.936	0.002	1.726
O15	0.015	-0.000	1.445

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1754	2.1648	2.1865	1.5290	2.1590	2.1591	2.1721	1.5223	2.1648	2.1753	2.1866	1.5290	1.9547	1.4318
H2	2.1754		1.7704	1.7659	1.0964	3.7483	4.3074	3.8002	3.4711	3.7546	2.5480	3.1377	2.7600	2.4546	2.7111
H3	2.1648	1.7704		1.7748	1.0930	2.5305	3.7427	3.1266	2.7491	4.3025	3.7546	3.8085	3.4679	2.9121	2.6540
H4	2.1865	1.7659	1.7748		1.0943	3.1390	3.8099	2.6335	2.8028	3.8084	3.1370	2.6391	2.8001	3.5896	3.3800
C5	1.5290	1.0964	1.0930	1.0943		2.7483	3.4644	2.7886	2.5136	3.4679	2.7598	2.8004	2.5175	2.5765	2.4192
H6	2.1590	3.7483	2.5305	3.1390	2.7483		1.7674	1.7750	1.0929	3.7428	4.3074	3.8100	3.4644	3.4702	2.5823
H7	2.1591	4.3074	3.7427	3.8099	3.4644	1.7674		1.7750	1.0929	2.5307	3.7484	3.1384	2.7482	3.4706	2.5827
H8	2.1721	3.8002	3.1266	2.6335	2.7886	1.7750	1.7750		1.0932	3.1277	3.8004	2.6338	2.7891	4.0694	3.3166
C9	1.5223	3.4711	2.7491	2.8028	2.5136	1.0929	1.0929	1.0932		2.7495	3.4712	2.8027	2.5137	3.1916	2.3425
H10	2.1648	3.7546	4.3025	3.8084	3.4679	3.7428	2.5307	3.1277	2.7495		1.7703	1.7748	1.0930	2.9116	2.6538
H11	2.1753	2.5480	3.7546	3.1370	2.7598	4.3074	3.7484	3.8004	3.4712	1.7703		1.7659	1.0964	2.4547	2.7113
H12	2.1866	3.1377	3.8085	2.6391	2.8004	3.8100	3.1384	2.6338	2.8027	1.7748	1.7659		1.0943	3.5896	3.3800
C13	1.5290	2.7600	3.4679	2.8001	2.5175	3.4644	2.7482	2.7891	2.5137	1.0930	1.0964	1.0943		2.5764	2.4192
H14	1.9547	2.4546	2.9121	3.5896	2.5765	3.4702	3.4706	4.0694	3.1916	2.9116	2.4547	3.5896	2.5764		0.9630
O15	1.4318	2.7111	2.6540	3.3800	2.4192	2.5823	2.5827	3.3166	2.3425	2.6538	2.7113	3.3800	2.4192	0.9630

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	110.828	C1	C5	H3	110.199
C1	C5	H4	111.852	C1	C9	H6	110.214
C1	C9	H7	110.219	C1	C9	H8	111.242
C1	C13	H10	110.200	C1	C13	H11	110.828
C1	C13	H12	111.856	C1	O15	H14	107.802
H2	C5	H3	107.922	H2	C5	H4	107.431
H3	C5	H4	108.473	C5	C1	C9	110.932
C5	C1	C13	110.825	C5	C1	O15	109.541
H6	C9	H7	107.915	H6	C9	H8	108.582
H7	C9	H8	108.581	C9	C1	C13	110.939
C9	C1	O15	104.889	H10	C13	H11	107.920
H10	C13	H12	108.472	H11	C13	H12	107.429
C13	C1	O15	109.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.075
2	H	0.203
3	H	0.231
4	H	0.217
5	C	-0.627
6	H	0.229
7	H	0.229
8	H	0.213
9	C	-0.620
10	H	0.231
11	H	0.203
12	H	0.217
13	C	-0.627
14	H	0.384
15	O	-0.559

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

	x	y	z	Total
	1.280	0.003	-0.941	1.589
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.765	0.004	2.981
y	0.004	-33.651	0.007
z	2.981	0.007	-34.321

Traceless
	x	y	z
x	2.221	0.004	2.981
y	0.004	-0.608	0.007
z	2.981	0.007	-1.613

Polar
3z²-r²	-3.225
x²-y²	1.886
xy	0.004
xz	2.981
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>	125.375
(<r²>)^1/2	11.197

	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: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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