CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-44.551429
Energy at 298.15K	-44.562432
Nuclear repulsion energy	113.855558

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3545	6.08
2	A	3098	3019	55.20
3	A	3093	3014	82.62
4	A	3084	3006	9.91
5	A	3084	3006	8.46
6	A	3064	2985	88.51
7	A	3054	2976	2.43
8	A	2999	2923	15.44
9	A	2981	2905	45.51
10	A	2974	2898	25.43
11	A	1533	1494	12.87
12	A	1519	1480	6.86
13	A	1513	1475	4.25
14	A	1506	1468	0.08
15	A	1503	1465	0.17
16	A	1491	1453	0.08
17	A	1441	1404	3.94
18	A	1419	1383	23.29
19	A	1416	1380	18.11
20	A	1355	1321	28.46
21	A	1272	1239	31.47
22	A	1233	1201	36.42
23	A	1147	1117	65.87
24	A	1049	1023	1.74
25	A	1033	1006	17.51
26	A	972	947	0.00
27	A	935	911	1.11
28	A	919	896	0.00
29	A	886	863	42.10
30	A	726	707	5.48
31	A	446	434	12.84
32	A	440	429	11.58
33	A	404	394	0.49
34	A	331	323	24.00
35	A	328	320	2.10
36	A	277	270	110.23
37	A	253	247	0.09
38	A	234	228	11.00
39	A	179	175	3.33

Unscaled Zero Point Vibrational Energy (zpe) 29414.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 28664.0 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 B3LYP/CEP-121G

A	B	C
0.15156	0.15062	0.14564

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	-0.000	-0.004
H2	-1.739	-1.287	-0.318
H3	-0.208	-2.171	-0.105
H4	-0.561	-1.347	-1.646
C5	-0.665	-1.281	-0.554
H6	1.994	-0.889	0.177
H7	1.995	0.887	0.177
H8	1.737	-0.001	-1.350
C9	1.534	-0.001	-0.271
H10	-0.206	2.172	-0.105
H11	-1.738	1.289	-0.317
H12	-0.560	1.347	-1.646
C13	-0.664	1.282	-0.554
H14	-1.037	0.000	1.751
O15	-0.092	-0.000	1.485

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1971	2.1849	2.2000	1.5506	2.1791	2.1791	2.1872	1.5437	2.1849	2.1971	2.2000	1.5506	2.0451	1.4929
H2	2.1971		1.7811	1.7766	1.1004	3.7874	4.3498	3.8483	3.5172	3.7894	2.5760	3.1773	2.7954	2.5356	2.7606
H3	2.1849	1.7811		1.7834	1.0966	2.5640	3.7802	3.1697	2.7881	4.3429	3.7894	3.8575	3.5122	2.9743	2.6938
H4	2.2000	1.7766	1.7834		1.0988	3.1723	3.8535	2.6803	2.8447	3.8575	3.1774	2.6939	2.8484	3.6850	3.4408
C5	1.5506	1.1004	1.0966	1.0988		2.7856	3.5091	2.8362	2.5601	3.5122	2.7954	2.8484	2.5635	2.6634	2.4757
H6	2.1791	3.7874	2.5640	3.1723	2.7856		1.7766	1.7847	1.0963	3.7801	4.3498	3.8535	3.5091	3.5298	2.6185
H7	2.1791	4.3498	3.7802	3.8535	3.5091	1.7766		1.7847	1.0963	2.5639	3.7874	3.1723	2.7855	3.5298	2.6185
H8	2.1872	3.8483	3.1697	2.6803	2.8362	1.7847	1.7847		1.0980	3.1696	3.8483	2.6803	2.8362	4.1607	3.3741
C9	1.5437	3.5172	2.7881	2.8447	2.5601	1.0963	1.0963	1.0980		2.7880	3.5172	2.8447	2.5601	3.2705	2.3931
H10	2.1849	3.7894	4.3429	3.8575	3.5122	3.7801	2.5639	3.1696	2.7880		1.7811	1.7834	1.0966	2.9745	2.6938
H11	2.1971	2.5760	3.7894	3.1774	2.7954	4.3498	3.7874	3.8483	3.5172	1.7811		1.7766	1.1004	2.5356	2.7606
H12	2.2000	3.1773	3.8575	2.6939	2.8484	3.8535	3.1723	2.6803	2.8447	1.7834	1.7766		1.0988	3.6850	3.4408
C13	1.5506	2.7954	3.5122	2.8484	2.5635	3.5091	2.7855	2.8362	2.5601	1.0966	1.1004	1.0988		2.6635	2.4757
H14	2.0451	2.5356	2.9743	3.6850	2.6634	3.5298	3.5298	4.1607	3.2705	2.9745	2.5356	3.6850	2.6635		0.9817
O15	1.4929	2.7606	2.6938	3.4408	2.4757	2.6185	2.6185	3.3741	2.3931	2.6938	2.7606	3.4408	2.4757	0.9817

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	110.802	C1	C5	H3	110.070
C1	C5	H4	111.127	C1	C9	H6	110.103
C1	C9	H7	110.103	C1	C9	H8	110.648
C1	C13	H10	110.069	C1	C13	H11	110.803
C1	C13	H12	111.127	C1	O15	H14	109.735
H2	C5	H3	108.332	H2	C5	H4	107.770
H3	C5	H4	108.651	C5	C1	C9	111.656
C5	C1	C13	111.502	C5	C1	O15	108.846
H6	C9	H7	108.243	H6	C9	H8	108.845
H7	C9	H8	108.845	C9	C1	C13	111.655
C9	C1	O15	103.998	H10	C13	H11	108.332
H10	C13	H12	108.649	H11	C13	H12	107.770
C13	C1	O15	108.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.385
2	H	0.130
3	H	0.164
4	H	0.139
5	C	-0.515
6	H	0.157
7	H	0.157
8	H	0.131
9	C	-0.490
10	H	0.164
11	H	0.130
12	H	0.139
13	C	-0.515
14	H	0.322
15	O	-0.498

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

	x	y	z	Total
	-1.339	0.001	-1.465	1.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.545	-0.001	-3.112
y	-0.001	-33.685	0.001
z	-3.112	0.001	-35.775

Traceless
	x	y	z
x	3.185	-0.001	-3.112
y	-0.001	-0.025	0.001
z	-3.112	0.001	-3.160

Polar
3z²-r²	-6.320
x²-y²	2.140
xy	-0.001
xz	-3.112
yz	0.001

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

	x	y	z
x	8.104	0.001	-0.156
y	0.001	7.713	0.004
z	-0.156	0.004	7.686

<r²> (average value of r²) Å²

<r²>	110.508
(<r²>)^1/2	10.512

	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: B3LYP/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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