CCCBDB calculation results Page

using model chemistry: SVWN/6-31G**

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 SVWN/6-31G**

Rotational Constants (cm^-1) from geometry optimized at SVWN/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at SVWN/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at SVWN/6-31G**

	hartrees
Energy at 0K	-232.444782
Energy at 298.15K	-232.455780
Nuclear repulsion energy	200.607035

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 SVWN/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3646	5.17
2	A	3093	3043	20.67
3	A	3087	3036	19.01
4	A	3083	3033	10.04
5	A	3081	3031	4.03
6	A	3060	3010	38.83
7	A	3055	3005	2.04
8	A	2994	2945	7.10
9	A	2975	2926	20.90
10	A	2971	2922	12.00
11	A	1459	1435	12.86
12	A	1453	1429	3.04
13	A	1438	1415	1.81
14	A	1420	1397	0.16
15	A	1415	1391	0.05
16	A	1405	1382	0.04
17	A	1371	1348	32.20
18	A	1354	1332	25.06
19	A	1338	1316	36.72
20	A	1312	1290	16.45
21	A	1241	1221	15.31
22	A	1226	1206	59.10
23	A	1131	1112	76.76
24	A	1004	988	0.45
25	A	990	974	7.51
26	A	945	930	22.37
27	A	909	895	0.01
28	A	904	889	2.85
29	A	890	875	1.56
30	A	770	757	1.40
31	A	454	446	17.60
32	A	444	437	9.99
33	A	393	386	0.40
34	A	334	329	28.90
35	A	327	322	0.93
36	A	300	295	69.48
37	A	271	266	0.07
38	A	253	249	4.59
39	A	195	192	2.60

Unscaled Zero Point Vibrational Energy (zpe) 29023.0 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 28550.0 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 SVWN/6-31G**

A	B	C
0.15994	0.15892	0.15290

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

Geometric Data calculated at SVWN/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.018
H2	1.746	1.255	-0.217
H3	0.199	2.145	-0.085
H4	0.633	1.305	-1.607
C5	0.679	1.247	-0.506
H6	-1.964	0.893	0.069
H7	-1.964	-0.893	0.069
H8	-1.603	-0.000	-1.443
C9	-1.471	-0.000	-0.349
H10	0.199	-2.145	-0.085
H11	1.746	-1.255	-0.217
H12	0.634	-1.305	-1.607
C13	0.679	-1.247	-0.506
H14	0.957	0.000	1.699
O15	0.017	-0.000	1.436

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1676	2.1576	2.1797	1.5155	2.1524	2.1524	2.1644	1.5099	2.1576	2.1676	2.1797	1.5155	1.9379	1.4182
H2	2.1676		1.7896	1.7810	1.1056	3.7380	4.2959	3.7809	3.4551	3.7382	2.5103	3.1185	2.7352	2.4224	2.7006
H3	2.1576	1.7896		1.7915	1.1022	2.5039	3.7324	3.1133	2.7311	4.2908	3.7382	3.7960	3.4515	2.8919	2.6361
H4	2.1797	1.7810	1.7915		1.1033	3.1182	3.7927	2.5950	2.7772	3.7960	3.1185	2.6104	2.7795	3.5691	3.3674
C5	1.5155	1.1056	1.1022	1.1033		2.7272	3.4481	2.7639	2.4896	3.4515	2.7352	2.7795	2.4932	2.5484	2.4002
H6	2.1524	3.7380	2.5039	3.1182	2.7272		1.7856	1.7921	1.1022	3.7324	4.2959	3.7927	3.4481	3.4623	2.5669
H7	2.1524	4.2959	3.7324	3.7927	3.4481	1.7856		1.7921	1.1022	2.5039	3.7380	3.1182	2.7272	3.4623	2.5669
H8	2.1644	3.7809	3.1133	2.5950	2.7639	1.7921	1.7921		1.1017	3.1133	3.7809	2.5950	2.7639	4.0533	3.3032
C9	1.5099	3.4551	2.7311	2.7772	2.4896	1.1022	1.1022	1.1017		2.7311	3.4551	2.7772	2.4896	3.1765	2.3235
H10	2.1576	3.7382	4.2908	3.7960	3.4515	3.7324	2.5039	3.1133	2.7311		1.7896	1.7915	1.1022	2.8919	2.6361
H11	2.1676	2.5103	3.7382	3.1185	2.7352	4.2959	3.7380	3.7809	3.4551	1.7896		1.7810	1.1056	2.4224	2.7006
H12	2.1797	3.1185	3.7960	2.6104	2.7795	3.7927	3.1182	2.5950	2.7772	1.7915	1.7810		1.1033	3.5691	3.3674
C13	1.5155	2.7352	3.4515	2.7795	2.4932	3.4481	2.7272	2.7639	2.4896	1.1022	1.1056	1.1033		2.5484	2.4002
H14	1.9379	2.4224	2.8919	3.5691	2.5484	3.4623	3.4623	4.0533	3.1765	2.8919	2.4224	3.5691	2.5484		0.9764
O15	1.4182	2.7006	2.6361	3.3674	2.4002	2.5669	2.5669	3.3032	2.3235	2.6361	2.7006	3.3674	2.4002	0.9764

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	110.605	C1	C5	H3	110.019
C1	C5	H4	111.710	C1	C9	H6	109.994
C1	C9	H7	109.994	C1	C9	H8	110.974
C1	C13	H10	110.020	C1	C13	H11	110.605
C1	C13	H12	111.710	C1	O15	H14	106.598
H2	C5	H3	108.301	H2	C5	H4	107.463
H3	C5	H4	108.635	C5	C1	C9	110.749
C5	C1	C13	110.688	C5	C1	O15	109.760
H6	C9	H7	108.193	H6	C9	H8	108.812
H7	C9	H8	108.812	C9	C1	C13	110.749
C9	C1	O15	104.984	H10	C13	H11	108.301
H10	C13	H12	108.635	H11	C13	H12	107.463
C13	C1	O15	109.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.196
2	H	0.118
3	H	0.145
4	H	0.132
5	C	-0.407
6	H	0.143
7	H	0.143
8	H	0.129
9	C	-0.396
10	H	0.145
11	H	0.118
12	H	0.132
13	C	-0.407
14	H	0.311
15	O	-0.504

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

	x	y	z	Total
	1.189	0.000	-0.826	1.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.340	0.000	2.740
y	0.000	-33.105	0.000
z	2.740	0.000	-33.831

Traceless
	x	y	z
x	2.127	0.000	2.740
y	0.000	-0.519	0.000
z	2.740	0.000	-1.608

Polar
3z²-r²	-3.216
x²-y²	1.764
xy	0.000
xz	2.740
yz	0.000

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

	x	y	z
x	7.585	0.000	0.169
y	0.000	7.219	0.000
z	0.169	0.000	7.098

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

	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: SVWN/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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