CCCBDB calculation results Page

using model chemistry: HF/6-31G(2df,p)

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 HF/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-232.186753
Energy at 298.15K	-232.198292
Nuclear repulsion energy	200.458581

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4170	3776	29.66
2	A	3253	2946	54.37
3	A	3252	2945	80.35
4	A	3243	2936	4.79
5	A	3242	2935	3.38
6	A	3227	2922	74.46
7	A	3218	2914	4.23
8	A	3177	2877	6.95
9	A	3162	2864	44.47
10	A	3156	2858	19.46
11	A	1636	1481	4.30
12	A	1624	1471	3.40
13	A	1616	1463	1.26
14	A	1603	1452	0.00
15	A	1601	1450	0.01
16	A	1591	1441	0.01
17	A	1552	1406	3.85
18	A	1536	1391	26.33
19	A	1527	1383	11.82
20	A	1475	1336	42.44
21	A	1367	1238	67.67
22	A	1365	1236	24.20
23	A	1259	1140	54.66
24	A	1132	1025	2.64
25	A	1113	1008	14.79
26	A	1035	937	37.56
27	A	1033	936	0.00
28	A	992	899	0.10
29	A	981	888	0.07
30	A	794	719	1.92
31	A	498	451	10.36
32	A	493	446	8.80
33	A	442	400	0.46
34	A	362	328	7.34
35	A	361	327	1.28
36	A	316	286	102.64
37	A	291	263	0.06
38	A	282	255	7.89
39	A	216	196	3.34

Unscaled Zero Point Vibrational Energy (zpe) 31596.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 28610.4 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 HF/6-31G(2df,p)

A	B	C
0.15879	0.15807	0.15087

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.021
H2	1.731	1.275	-0.233
H3	0.208	2.146	-0.104
H4	0.627	1.308	-1.597
C5	0.680	1.259	-0.514
H6	-1.973	0.878	0.076
H7	-1.973	-0.879	0.076
H8	-1.628	-0.000	-1.413
C9	-1.488	-0.000	-0.336
H10	0.208	-2.146	-0.104
H11	1.731	-1.275	-0.233
H12	0.627	-1.308	-1.597
C13	0.680	-1.259	-0.514
H14	0.934	0.000	1.720
O15	0.038	0.000	1.432

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1690	2.1603	2.1751	1.5303	2.1556	2.1556	2.1658	1.5254	2.1603	2.1690	2.1751	1.5303	1.9408	1.4117
H2	2.1690		1.7591	1.7556	1.0880	3.7378	4.2955	3.7819	3.4640	3.7469	2.5499	3.1232	2.7579	2.4643	2.6950
H3	2.1603	1.7591		1.7629	1.0849	2.5291	3.7333	3.1131	2.7454	4.2922	3.7469	3.7867	3.4623	2.9082	2.6446
H4	2.1751	1.7556	1.7629		1.0860	3.1217	3.7871	2.6138	2.7886	3.7867	3.1231	2.6166	2.7874	3.5789	3.3521
C5	1.5303	1.0880	1.0849	1.0860		2.7443	3.4578	2.7790	2.5137	3.4623	2.7579	2.7874	2.5187	2.5766	2.4052
H6	2.1556	3.7378	2.5291	3.1217	2.7443		1.7570	1.7628	1.0848	3.7333	4.2955	3.7871	3.4578	3.4528	2.5798
H7	2.1556	4.2955	3.7333	3.7871	3.4578	1.7570		1.7628	1.0848	2.5291	3.7378	3.1216	2.7443	3.4528	2.5798
H8	2.1658	3.7819	3.1131	2.6138	2.7790	1.7628	1.7628		1.0857	3.1132	3.7819	2.6138	2.7790	4.0468	3.2972
C9	1.5254	3.4640	2.7454	2.7886	2.5137	1.0848	1.0848	1.0857		2.7454	3.4640	2.7886	2.5137	3.1769	2.3361
H10	2.1603	3.7469	4.2922	3.7867	3.4623	3.7333	2.5291	3.1132	2.7454		1.7591	1.7629	1.0849	2.9081	2.6446
H11	2.1690	2.5499	3.7469	3.1231	2.7579	4.2955	3.7378	3.7819	3.4640	1.7591		1.7556	1.0880	2.4644	2.6950
H12	2.1751	3.1232	3.7867	2.6166	2.7874	3.7871	3.1216	2.6138	2.7886	1.7629	1.7556		1.0860	3.5789	3.3521
C13	1.5303	2.7579	3.4623	2.7874	2.5187	3.4578	2.7443	2.7790	2.5137	1.0849	1.0880	1.0860		2.5766	2.4052
H14	1.9408	2.4643	2.9082	3.5789	2.5766	3.4528	3.4528	4.0468	3.1769	2.9081	2.4644	3.5789	2.5766		0.9406
O15	1.4117	2.6950	2.6446	3.3521	2.4052	2.5798	2.5798	3.2972	2.3361	2.6446	2.6950	3.3521	2.4052	0.9406

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	110.735	C1	C5	H3	110.228
C1	C5	H4	111.347	C1	C9	H6	110.201
C1	C9	H7	110.201	C1	C9	H8	110.965
C1	C13	H10	110.228	C1	C13	H11	110.735
C1	C13	H12	111.347	C1	O15	H14	109.556
H2	C5	H3	108.108	H2	C5	H4	107.715
H3	C5	H4	108.601	C5	C1	C9	110.697
C5	C1	C13	110.764	C5	C1	O15	109.612
H6	C9	H7	108.166	H6	C9	H8	108.619
H7	C9	H8	108.619	C9	C1	C13	110.698
C9	C1	O15	105.313	H10	C13	H11	108.108
H10	C13	H12	108.601	H11	C13	H12	107.715
C13	C1	O15	109.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.360
2	H	0.121
3	H	0.144
4	H	0.132
5	C	-0.429
6	H	0.142
7	H	0.142
8	H	0.127
9	C	-0.410
10	H	0.144
11	H	0.121
12	H	0.132
13	C	-0.429
14	H	0.318
15	O	-0.616

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	-0.924	1.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.521	0.000	2.773
y	0.000	-33.335	0.000
z	2.773	0.000	-34.177

Traceless
	x	y	z
x	2.235	0.000	2.773
y	0.000	-0.486	0.000
z	2.773	0.000	-1.749

Polar
3z²-r²	-3.498
x²-y²	1.814
xy	0.000
xz	2.773
yz	0.000

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

	x	y	z
x	7.084	0.000	0.130
y	0.000	6.827	0.000
z	0.130	0.000	6.651

<r²> (average value of r²) Å²

<r²>	124.560
(<r²>)^1/2	11.161

	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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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