CCCBDB calculation results Page

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at B1B95/CEP-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-44.457719
Energy at 298.15K	-44.468709
Nuclear repulsion energy	114.156785

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3577	5.63
2	A	3181	3046	86.83
3	A	3180	3045	53.84
4	A	3172	3037	14.64
5	A	3168	3034	12.23
6	A	3151	3017	91.12
7	A	3144	3011	5.53
8	A	3075	2944	19.09
9	A	3057	2927	39.86
10	A	3053	2924	24.93
11	A	1517	1452	18.24
12	A	1507	1443	6.58
13	A	1500	1436	3.12
14	A	1491	1428	0.79
15	A	1486	1423	0.42
16	A	1475	1413	0.16
17	A	1433	1372	8.73
18	A	1418	1357	42.63
19	A	1410	1350	32.56
20	A	1365	1307	19.89
21	A	1289	1234	37.75
22	A	1246	1193	54.41
23	A	1144	1096	83.08
24	A	1048	1004	1.40
25	A	1032	988	16.76
26	A	960	919	0.02
27	A	941	901	2.59
28	A	928	888	1.58
29	A	922	883	28.42
30	A	748	716	4.57
31	A	437	418	12.03
32	A	430	412	12.77
33	A	399	382	0.74
34	A	328	314	74.04
35	A	317	304	1.82
36	A	305	292	86.80
37	A	260	249	0.12
38	A	242	232	5.86
39	A	194	186	2.23

Unscaled Zero Point Vibrational Energy (zpe) 29844.4 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 28576.0 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 B1B95/CEP-31G

A	B	C
0.15276	0.15167	0.14695

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.002
H2	1.766	1.283	-0.201
H3	0.217	2.170	-0.097
H4	0.675	1.332	-1.609
C5	0.706	1.274	-0.509
H6	-1.991	0.891	0.030
H7	-1.990	-0.891	0.030
H8	-1.616	-0.000	-1.479
C9	-1.495	-0.000	-0.385
H10	0.217	-2.170	-0.097
H11	1.766	-1.283	-0.201
H12	0.675	-1.332	-1.609
C13	0.706	-1.274	-0.509
H14	0.910	0.000	1.815
O15	-0.012	-0.000	1.478

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1977	2.1838	2.1990	1.5466	2.1753	2.1753	2.1879	1.5383	2.1838	2.1977	2.1990	1.5466	2.0310	1.4758
H2	2.1977		1.7884	1.7825	1.1045	3.7843	4.3467	3.8373	3.5097	3.7866	2.5666	3.1648	2.7859	2.5384	2.7614
H3	2.1838	1.7884		1.7890	1.1007	2.5542	3.7759	3.1594	2.7790	4.3402	3.7866	3.8425	3.5033	2.9737	2.6908
H4	2.1990	1.7825	1.7890		1.1024	3.1603	3.8387	2.6540	2.8259	3.8425	3.1648	2.6644	2.8295	3.6817	3.4318
C5	1.5466	1.1045	1.1007	1.1024		2.7762	3.4998	2.8210	2.5463	3.5033	2.7859	2.8295	2.5487	2.6581	2.4670
H6	2.1753	3.7843	2.5542	3.1603	2.7762		1.7819	1.7917	1.1003	3.7760	4.3468	3.8387	3.4998	3.5201	2.6090
H7	2.1753	4.3467	3.7759	3.8387	3.4998	1.7819		1.7917	1.1003	2.5543	3.7843	3.1604	2.7762	3.5201	2.6090
H8	2.1879	3.8373	3.1594	2.6540	2.8210	1.7917	1.7917		1.1014	3.1593	3.8373	2.6540	2.8210	4.1510	3.3644
C9	1.5383	3.5097	2.7790	2.8259	2.5463	1.1003	1.1003	1.1014		2.7790	3.5097	2.8259	2.5463	3.2587	2.3810
H10	2.1838	3.7866	4.3402	3.8425	3.5033	3.7760	2.5543	3.1593	2.7790		1.7884	1.7890	1.1007	2.9738	2.6908
H11	2.1977	2.5666	3.7866	3.1648	2.7859	4.3468	3.7843	3.8373	3.5097	1.7884		1.7825	1.1045	2.5383	2.7614
H12	2.1990	3.1648	3.8425	2.6644	2.8295	3.8387	3.1604	2.6540	2.8259	1.7890	1.7825		1.1024	3.6817	3.4318
C13	1.5466	2.7859	3.5033	2.8295	2.5487	3.4998	2.7762	2.8210	2.5463	1.1007	1.1045	1.1024		2.6581	2.4670
H14	2.0310	2.5384	2.9737	3.6817	2.6581	3.5201	3.5201	4.1510	3.2587	2.9738	2.5383	3.6817	2.6581		0.9809
O15	1.4758	2.7614	2.6908	3.4318	2.4670	2.6090	2.6090	3.3644	2.3810	2.6908	2.7614	3.4318	2.4670	0.9809

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	110.887	C1	C5	H3	110.013
C1	C5	H4	111.119	C1	C9	H6	109.953
C1	C9	H7	109.952	C1	C9	H8	110.875
C1	C13	H10	110.013	C1	C13	H11	110.887
C1	C13	H12	111.119	C1	O15	H14	109.884
H2	C5	H3	108.388	H2	C5	H4	107.748
H3	C5	H4	108.595	C5	C1	C9	111.260
C5	C1	C13	110.967	C5	C1	O15	109.395
H6	C9	H7	108.134	H6	C9	H8	108.935
H7	C9	H8	108.935	C9	C1	C13	111.260
C9	C1	O15	104.339	H10	C13	H11	108.388
H10	C13	H12	108.595	H11	C13	H12	107.748
C13	C1	O15	109.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.150
2	H	0.139
3	H	0.177
4	H	0.132
5	C	-0.468
6	H	0.164
7	H	0.164
8	H	0.123
9	C	-0.424
10	H	0.177
11	H	0.139
12	H	0.132
13	C	-0.468
14	H	0.324
15	O	-0.460

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

	x	y	z	Total
	1.553	0.000	-1.399	2.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.046	0.000	3.482
y	0.000	-32.775	0.000
z	3.482	0.000	-34.139

Traceless
	x	y	z
x	2.411	0.000	3.482
y	0.000	-0.182	0.000
z	3.482	0.000	-2.229

Polar
3z²-r²	-4.457
x²-y²	1.728
xy	0.000
xz	3.482
yz	0.000

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

	x	y	z
x	7.004	0.000	0.194
y	0.000	6.544	0.000
z	0.194	0.000	6.695

<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: B1B95/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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