CCCBDB calculation results Page

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-233.767028
Energy at 298.15K	-233.778136
Nuclear repulsion energy	199.282121

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3697	14.63
2	A	3105	3002	49.80
3	A	3103	3001	38.50
4	A	3096	2994	4.17
5	A	3095	2993	4.33
6	A	3080	2978	57.44
7	A	3072	2970	2.97
8	A	3034	2934	7.79
9	A	3019	2919	34.48
10	A	3013	2913	17.41
11	A	1517	1467	9.78
12	A	1507	1457	4.87
13	A	1499	1449	4.32
14	A	1488	1439	0.15
15	A	1484	1435	0.12
16	A	1475	1427	0.06
17	A	1427	1380	3.06
18	A	1404	1357	21.81
19	A	1398	1352	14.73
20	A	1359	1315	33.56
21	A	1255	1214	21.14
22	A	1228	1188	47.91
23	A	1156	1118	50.11
24	A	1045	1010	1.40
25	A	1028	994	10.99
26	A	960	928	0.00
27	A	923	893	21.64
28	A	916	886	24.56
29	A	908	878	0.02
30	A	745	721	2.52
31	A	465	450	8.80
32	A	459	443	8.77
33	A	415	402	0.36
34	A	339	328	8.70
35	A	338	327	1.08
36	A	283	274	74.72
37	A	264	255	0.09
38	A	245	237	21.06
39	A	198	191	3.08

Unscaled Zero Point Vibrational Energy (zpe) 29583.3 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 28607.0 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/6-311+G(3df,2p)

A	B	C
0.15678	0.15590	0.15013

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.000	0.013
H2	-1.738	-1.276	-0.227
H3	-0.207	-2.152	-0.108
H4	-0.639	-1.310	-1.605
C5	-0.685	-1.261	-0.515
H6	1.978	-0.883	0.066
H7	1.978	0.883	0.066
H8	1.626	-0.000	-1.428
C9	1.489	-0.000	-0.346
H10	-0.207	2.152	-0.108
H11	-1.738	1.276	-0.227
H12	-0.639	1.310	-1.605
C13	-0.685	1.261	-0.515
H14	-0.945	0.000	1.741
O15	-0.028	-0.000	1.452

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1743	2.1662	2.1791	1.5318	2.1616	2.1616	2.1680	1.5263	2.1662	2.1744	2.1791	1.5318	1.9726	1.4396
H2	2.1743		1.7682	1.7632	1.0927	3.7486	4.3080	3.7934	3.4727	3.7572	2.5529	3.1305	2.7631	2.4762	2.7155
H3	2.1662	1.7682		1.7704	1.0899	2.5330	3.7438	3.1196	2.7505	4.3047	3.7572	3.7969	3.4709	2.9324	2.6645
H4	2.1791	1.7632	1.7704		1.0912	3.1340	3.8011	2.6226	2.7981	3.7969	3.1305	2.6209	2.7933	3.6064	3.3814
C5	1.5318	1.0927	1.0899	1.0912		2.7515	3.4676	2.7859	2.5188	3.4709	2.7631	2.7933	2.5227	2.5985	2.4277
H6	2.1616	3.7486	2.5330	3.1340	2.7515		1.7654	1.7702	1.0899	3.7438	4.3080	3.8011	3.4676	3.4828	2.5929
H7	2.1616	4.3080	3.7438	3.8011	3.4676	1.7654		1.7702	1.0899	2.5330	3.7486	3.1339	2.7515	3.4829	2.5929
H8	2.1680	3.7934	3.1196	2.6226	2.7859	1.7702	1.7702		1.0902	3.1197	3.7934	2.6226	2.7859	4.0806	3.3206
C9	1.5263	3.4727	2.7505	2.7981	2.5188	1.0899	1.0899	1.0902		2.7505	3.4727	2.7981	2.5188	3.2065	2.3523
H10	2.1662	3.7572	4.3047	3.7969	3.4709	3.7438	2.5330	3.1197	2.7505		1.7682	1.7704	1.0899	2.9324	2.6645
H11	2.1744	2.5529	3.7572	3.1305	2.7631	4.3080	3.7486	3.7934	3.4727	1.7682		1.7632	1.0927	2.4762	2.7155
H12	2.1791	3.1305	3.7969	2.6209	2.7933	3.8011	3.1339	2.6226	2.7981	1.7704	1.7632		1.0912	3.6065	3.3814
C13	1.5318	2.7631	3.4709	2.7933	2.5227	3.4676	2.7515	2.7859	2.5188	1.0899	1.0927	1.0912		2.5985	2.4277
H14	1.9726	2.4762	2.9324	3.6064	2.5985	3.4828	3.4829	4.0806	3.2065	2.9324	2.4762	3.6065	2.5985		0.9619
O15	1.4396	2.7155	2.6645	3.3814	2.4277	2.5929	2.5929	3.3206	2.3523	2.6645	2.7155	3.3814	2.4277	0.9619

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	110.773	C1	C5	H3	110.298
C1	C5	H4	111.249	C1	C9	H6	110.315
C1	C9	H7	110.315	C1	C9	H8	110.810
C1	C13	H10	110.298	C1	C13	H11	110.773
C1	C13	H12	111.249	C1	O15	H14	108.823
H2	C5	H3	108.218	H2	C5	H4	107.673
H3	C5	H4	108.524	C5	C1	C9	110.905
C5	C1	C13	110.865	C5	C1	O15	109.538
H6	C9	H7	108.172	H6	C9	H8	108.578
H7	C9	H8	108.578	C9	C1	C13	110.905
C9	C1	O15	104.915	H10	C13	H11	108.218
H10	C13	H12	108.524	H11	C13	H12	107.673
C13	C1	O15	109.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.162
2	H	0.139
3	H	0.151
4	H	0.153
5	C	-0.361
6	H	0.144
7	H	0.144
8	H	0.152
9	C	-0.334
10	H	0.151
11	H	0.139
12	H	0.153
13	C	-0.361
14	H	0.219
15	O	-0.651

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

	x	y	z	Total
	-1.155	0.000	-1.127	1.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.706	0.000	-0.065
y	0.000	8.622	0.000
z	-0.065	0.000	8.219

<r²> (average value of r²) Å²

<r²>	126.103
(<r²>)^1/2	11.230

	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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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