CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-311G*

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

Geometric Data calculated at PBEPBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-233.409056
Energy at 298.15K	-233.420047
Nuclear repulsion energy	198.411862

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3606	1.95
2	A	3059	3028	51.04
3	A	3055	3024	42.18
4	A	3049	3017	13.40
5	A	3047	3016	5.85
6	A	3027	2996	68.50
7	A	3019	2988	3.44
8	A	2979	2948	10.45
9	A	2960	2929	37.92
10	A	2954	2923	21.31
11	A	1485	1469	11.67
12	A	1475	1460	8.50
13	A	1464	1449	4.65
14	A	1452	1436	0.32
15	A	1446	1431	0.00
16	A	1437	1422	0.12
17	A	1387	1372	4.77
18	A	1369	1354	43.26
19	A	1355	1341	20.31
20	A	1340	1326	23.23
21	A	1225	1212	23.34
22	A	1196	1184	39.08
23	A	1139	1127	58.94
24	A	1014	1003	1.09
25	A	1000	989	8.63
26	A	928	918	0.01
27	A	907	897	17.31
28	A	896	886	21.52
29	A	885	876	0.03
30	A	738	730	2.00
31	A	451	446	15.46
32	A	445	440	10.28
33	A	401	397	0.36
34	A	335	331	33.75
35	A	329	325	1.09
36	A	302	298	76.27
37	A	264	261	0.03
38	A	250	248	1.59
39	A	190	188	2.38

Unscaled Zero Point Vibrational Energy (zpe) 28947.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 28646.7 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 PBEPBE/6-311G*

A	B	C
0.15588	0.15491	0.14886

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.000	0.011
H2	1.755	1.277	-0.200
H3	0.211	2.162	-0.091
H4	0.669	1.331	-1.606
C5	0.695	1.265	-0.506
H6	-1.985	0.890	0.045
H7	-1.985	-0.890	0.046
H8	-1.619	-0.000	-1.461
C9	-1.488	-0.000	-0.368
H10	0.212	-2.162	-0.091
H11	1.755	-1.277	-0.200
H12	0.669	-1.330	-1.606
C13	0.695	-1.265	-0.506
H14	0.936	0.000	1.733
O15	0.001	-0.000	1.456

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1859	2.1756	2.1999	1.5359	2.1701	2.1701	2.1826	1.5288	2.1756	2.1859	2.1999	1.5359	1.9632	1.4457
H2	2.1859		1.7827	1.7779	1.1039	3.7685	4.3298	3.8215	3.4892	3.7713	2.5540	3.1555	2.7713	2.4570	2.7292
H3	2.1756	1.7827		1.7874	1.1003	2.5425	3.7631	3.1466	2.7639	4.3245	3.7713	3.8344	3.4859	2.9201	2.6673
H4	2.1999	1.7779	1.7874		1.1020	3.1568	3.8343	2.6503	2.8200	3.8344	3.1556	2.6611	2.8191	3.6041	3.4048
C5	1.5359	1.1039	1.1003	1.1020		2.7619	3.4830	2.8043	2.5263	3.4859	2.7714	2.8190	2.5301	2.5829	2.4356
H6	2.1701	3.7685	2.5425	3.1568	2.7619		1.7797	1.7873	1.1003	3.7631	4.3298	3.8343	3.4830	3.4889	2.5942
H7	2.1701	4.3298	3.7631	3.8343	3.4830	1.7797		1.7873	1.1003	2.5425	3.7685	3.1569	2.7619	3.4889	2.5942
H8	2.1826	3.8215	3.1466	2.6503	2.8043	1.7873	1.7873		1.1003	3.1464	3.8215	2.6503	2.8042	4.0895	3.3367
C9	1.5288	3.4892	2.7639	2.8200	2.5263	1.1003	1.1003	1.1003		2.7639	3.4892	2.8201	2.5263	3.2073	2.3549
H10	2.1756	3.7713	4.3245	3.8344	3.4859	3.7631	2.5425	3.1464	2.7639		1.7827	1.7874	1.1003	2.9202	2.6673
H11	2.1859	2.5540	3.7713	3.1556	2.7714	4.3298	3.7685	3.8215	3.4892	1.7827		1.7779	1.1039	2.4569	2.7291
H12	2.1999	3.1555	3.8344	2.6611	2.8190	3.8343	3.1569	2.6503	2.8201	1.7874	1.7779		1.1020	3.6040	3.4048
C13	1.5359	2.7713	3.4859	2.8191	2.5301	3.4830	2.7619	2.8042	2.5263	1.1003	1.1039	1.1020		2.5829	2.4356
H14	1.9632	2.4570	2.9201	3.6041	2.5829	3.4889	3.4889	4.0895	3.2073	2.9202	2.4569	3.6040	2.5829		0.9744
O15	1.4457	2.7292	2.6673	3.4048	2.4356	2.5942	2.5942	3.3367	2.3549	2.6673	2.7291	3.4048	2.4356	0.9744

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	110.737	C1	C5	H3	110.137
C1	C5	H4	111.959	C1	C9	H6	110.192
C1	C9	H7	110.192	C1	C9	H8	111.185
C1	C13	H10	110.137	C1	C13	H11	110.737
C1	C13	H12	111.959	C1	O15	H14	106.805
H2	C5	H3	107.957	H2	C5	H4	107.409
H3	C5	H4	108.507	C5	C1	C9	111.039
C5	C1	C13	110.899	C5	C1	O15	109.508
H6	C9	H7	107.951	H6	C9	H8	108.619
H7	C9	H8	108.619	C9	C1	C13	111.039
C9	C1	O15	104.655	H10	C13	H11	107.957
H10	C13	H12	108.507	H11	C13	H12	107.408
C13	C1	O15	109.508

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.066
2	H	0.196
3	H	0.224
4	H	0.210
5	C	-0.611
6	H	0.222
7	H	0.222
8	H	0.208
9	C	-0.606
10	H	0.224
11	H	0.196
12	H	0.210
13	C	-0.611
14	H	0.369
15	O	-0.518

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

	x	y	z	Total
	1.236	0.000	-0.874	1.514
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.256	0.000	2.921
y	0.000	-34.118	0.000
z	2.921	0.000	-34.608

Traceless
	x	y	z
x	2.107	0.000	2.921
y	0.000	-0.686	0.000
z	2.921	0.000	-1.421

Polar
3z²-r²	-2.842
x²-y²	1.862
xy	0.000
xz	2.921
yz	0.000

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

	x	y	z
x	8.206	0.000	0.129
y	0.000	7.944	0.000
z	0.129	0.000	7.577

<r²> (average value of r²) Å²

<r²>	126.808
(<r²>)^1/2	11.261

	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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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