CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-233.371193
Energy at 298.15K	-233.382173
Nuclear repulsion energy	198.215937

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3635	2.29
2	A	3081	3038	38.74
3	A	3077	3035	31.89
4	A	3072	3029	11.25
5	A	3070	3028	5.61
6	A	3050	3009	55.53
7	A	3044	3002	2.29
8	A	2992	2951	9.44
9	A	2974	2933	29.52
10	A	2969	2928	18.32
11	A	1480	1460	6.38
12	A	1471	1451	4.82
13	A	1461	1441	2.09
14	A	1447	1428	0.07
15	A	1443	1423	0.02
16	A	1435	1415	0.03
17	A	1384	1365	3.72
18	A	1367	1348	33.15
19	A	1354	1336	13.28
20	A	1333	1314	21.90
21	A	1226	1210	25.81
22	A	1203	1187	49.02
23	A	1134	1118	55.82
24	A	1013	999	1.14
25	A	996	983	8.17
26	A	924	911	0.00
27	A	912	900	29.61
28	A	897	885	5.69
29	A	884	872	0.11
30	A	738	728	1.82
31	A	450	444	12.14
32	A	445	439	8.50
33	A	399	393	0.52
34	A	330	326	24.24
35	A	326	322	0.97
36	A	304	300	74.28
37	A	264	261	0.05
38	A	252	248	2.02
39	A	196	193	2.48

Unscaled Zero Point Vibrational Energy (zpe) 29040.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 28642.6 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 PBEPBE/6-31G**

A	B	C
0.15553	0.15460	0.14855

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.015
H2	1.758	1.279	-0.203
H3	0.211	2.166	-0.094
H4	0.665	1.326	-1.607
C5	0.696	1.267	-0.506
H6	-1.988	0.892	0.041
H7	-1.988	-0.892	0.041
H8	-1.613	0.000	-1.464
C9	-1.489	-0.000	-0.370
H10	0.211	-2.166	-0.094
H11	1.758	-1.278	-0.203
H12	0.665	-1.326	-1.607
C13	0.696	-1.267	-0.506
H14	0.938	0.000	1.727
O15	-0.000	-0.000	1.458

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1890	2.1795	2.1992	1.5387	2.1743	2.1743	2.1840	1.5327	2.1795	2.1890	2.1992	1.5387	1.9554	1.4439
H2	2.1890		1.7867	1.7799	1.1047	3.7740	4.3364	3.8191	3.4938	3.7775	2.5571	3.1541	2.7748	2.4566	2.7363
H3	2.1795	1.7867		1.7894	1.1015	2.5453	3.7691	3.1458	2.7675	4.3320	3.7775	3.8326	3.4913	2.9216	2.6731
H4	2.1992	1.7799	1.7894		1.1029	3.1533	3.8305	2.6390	2.8157	3.8326	3.1541	2.6516	2.8169	3.5987	3.4055
C5	1.5387	1.1047	1.1015	1.1029		2.7646	3.4875	2.8019	2.5293	3.4913	2.7748	2.8169	2.5337	2.5792	2.4390
H6	2.1743	3.7740	2.5453	3.1533	2.7646		1.7838	1.7896	1.1015	3.7691	4.3364	3.8305	3.4875	3.4928	2.5992
H7	2.1743	4.3364	3.7691	3.8305	3.4875	1.7838		1.7896	1.1015	2.5453	3.7740	3.1532	2.7646	3.4928	2.5992
H8	2.1840	3.8191	3.1458	2.6390	2.8019	1.7896	1.7896		1.1014	3.1459	3.8191	2.6390	2.8020	4.0854	3.3379
C9	1.5327	3.4938	2.7675	2.8157	2.5293	1.1015	1.1015	1.1014		2.7675	3.4938	2.8157	2.5293	3.2075	2.3578
H10	2.1795	3.7775	4.3320	3.8326	3.4913	3.7691	2.5453	3.1459	2.7675		1.7867	1.7894	1.1015	2.9215	2.6730
H11	2.1890	2.5571	3.7775	3.1541	2.7748	4.3364	3.7740	3.8191	3.4938	1.7867		1.7799	1.1047	2.4567	2.7364
H12	2.1992	3.1541	3.8326	2.6516	2.8169	3.8305	3.1532	2.6390	2.8157	1.7894	1.7799		1.1029	3.5987	3.4055
C13	1.5387	2.7748	3.4913	2.8169	2.5337	3.4875	2.7646	2.8020	2.5293	1.1015	1.1047	1.1029		2.5792	2.4390
H14	1.9554	2.4566	2.9216	3.5987	2.5792	3.4928	3.4928	4.0854	3.2075	2.9215	2.4567	3.5987	2.5792		0.9758
O15	1.4439	2.7363	2.6731	3.4055	2.4390	2.5992	2.5992	3.3379	2.3578	2.6730	2.7364	3.4055	2.4390	0.9758

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	110.736	C1	C5	H3	110.180
C1	C5	H4	111.653	C1	C9	H6	110.181
C1	C9	H7	110.182	C1	C9	H8	110.951
C1	C13	H10	110.180	C1	C13	H11	110.736
C1	C13	H12	111.653	C1	O15	H14	106.202
H2	C5	H3	108.158	H2	C5	H4	107.461
H3	C5	H4	108.535	C5	C1	C9	110.870
C5	C1	C13	110.842	C5	C1	O15	109.680
H6	C9	H7	108.139	H6	C9	H8	108.659
H7	C9	H8	108.659	C9	C1	C13	110.870
C9	C1	O15	104.721	H10	C13	H11	108.158
H10	C13	H12	108.535	H11	C13	H12	107.461
C13	C1	O15	109.680

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.203
2	H	0.102
3	H	0.128
4	H	0.115
5	C	-0.351
6	H	0.126
7	H	0.126
8	H	0.112
9	C	-0.339
10	H	0.128
11	H	0.102
12	H	0.115
13	C	-0.351
14	H	0.293
15	O	-0.507

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

	x	y	z	Total
	1.153	0.000	-0.842	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.375	0.000	2.715
y	0.000	-33.080	0.000
z	2.715	0.000	-33.855

Traceless
	x	y	z
x	2.092	0.000	2.715
y	0.000	-0.465	0.000
z	2.715	0.000	-1.627

Polar
3z²-r²	-3.255
x²-y²	1.704
xy	0.000
xz	2.715
yz	0.000

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

	x	y	z
x	7.582	0.000	0.165
y	0.000	7.230	0.000
z	0.165	0.000	7.133

<r²> (average value of r²) Å²

<r²>	126.448
(<r²>)^1/2	11.245

	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: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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