CCCBDB calculation results Page

using model chemistry: B1B95/aug-cc-pVDZ

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/aug-cc-pVDZ

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-233.577408
Energy at 298.15K	-233.588499
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3695	15.76
2	A	3160	3027	45.80
3	A	3160	3027	33.18
4	A	3154	3021	5.09
5	A	3153	3020	6.70
6	A	3135	3003	56.84
7	A	3129	2997	2.51
8	A	3070	2941	10.44
9	A	3055	2926	29.83
10	A	3050	2921	18.54
11	A	1493	1430	9.30
12	A	1486	1424	2.85
13	A	1474	1412	2.34
14	A	1462	1400	0.11
15	A	1458	1397	0.09
16	A	1447	1386	0.04
17	A	1405	1346	11.35
18	A	1393	1335	35.13
19	A	1379	1321	22.66
20	A	1349	1292	18.89
21	A	1265	1212	16.08
22	A	1231	1180	53.47
23	A	1159	1110	55.64
24	A	1034	990	0.86
25	A	1019	976	8.92
26	A	944	905	0.00
27	A	943	903	32.43
28	A	925	886	1.63
29	A	912	874	0.18
30	A	767	735	2.54
31	A	460	441	11.03
32	A	451	432	9.26
33	A	404	387	0.26
34	A	337	323	12.27
35	A	334	320	1.04
36	A	291	279	74.53
37	A	264	253	0.11
38	A	245	235	12.98
39	A	189	181	2.91

Unscaled Zero Point Vibrational Energy (zpe) 29720.2 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 28468.9 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/aug-cc-pVDZ

A	B	C
0.15828	0.15724	0.15143

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.000	0.013
H2	-1.740	-1.266	-0.221
H3	-0.203	-2.149	-0.101
H4	-0.636	-1.302	-1.605
C5	-0.682	-1.254	-0.511
H6	1.972	-0.887	0.068
H7	1.972	0.887	0.068
H8	1.615	-0.000	-1.433
C9	1.482	0.000	-0.346
H10	-0.203	2.149	-0.101
H11	-1.740	1.266	-0.221
H12	-0.636	1.302	-1.605
C13	-0.682	1.254	-0.511
H14	-0.944	-0.000	1.725
O15	-0.025	-0.000	1.445

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1697	2.1621	2.1740	1.5238	2.1570	2.1570	2.1629	1.5186	2.1621	2.1697	2.1740	1.5238	1.9584	1.4321
H2	2.1697		1.7771	1.7714	1.0975	3.7423	4.3008	3.7853	3.4641	3.7468	2.5316	3.1195	2.7488	2.4545	2.7056
H3	2.1621	1.7771		1.7797	1.0946	2.5197	3.7383	3.1139	2.7416	4.2979	3.7468	3.7895	3.4613	2.9159	2.6531
H4	2.1740	1.7714	1.7797		1.0960	3.1255	3.7934	2.6058	2.7866	3.7895	3.1195	2.6043	2.7811	3.5894	3.3721
C5	1.5238	1.0975	1.0946	1.0960		2.7407	3.4588	2.7746	2.5066	3.4613	2.7488	2.7811	2.5088	2.5778	2.4148
H6	2.1570	3.7423	2.5197	3.1255	2.7407		1.7743	1.7793	1.0946	3.7383	4.3008	3.7934	3.4588	3.4692	2.5822
H7	2.1570	4.3008	3.7383	3.7934	3.4588	1.7743		1.7793	1.0946	2.5197	3.7423	3.1255	2.7407	3.4692	2.5822
H8	2.1629	3.7853	3.1139	2.6058	2.7746	1.7793	1.7793		1.0950	3.1139	3.7853	2.6059	2.7746	4.0647	3.3118
C9	1.5186	3.4641	2.7416	2.7866	2.5066	1.0946	1.0946	1.0950		2.7416	3.4641	2.7866	2.5066	3.1898	2.3400
H10	2.1621	3.7468	4.2979	3.7895	3.4613	3.7383	2.5197	3.1139	2.7416		1.7771	1.7797	1.0946	2.9159	2.6531
H11	2.1697	2.5316	3.7468	3.1195	2.7488	4.3008	3.7423	3.7853	3.4641	1.7771		1.7714	1.0975	2.4545	2.7056
H12	2.1740	3.1195	3.7895	2.6043	2.7811	3.7934	3.1255	2.6059	2.7866	1.7797	1.7714		1.0960	3.5894	3.3721
C13	1.5238	2.7488	3.4613	2.7811	2.5088	3.4588	2.7407	2.7746	2.5066	1.0946	1.0975	1.0960		2.5778	2.4148
H14	1.9584	2.4545	2.9159	3.5894	2.5778	3.4692	3.4692	4.0647	3.1898	2.9159	2.4545	3.5894	2.5778		0.9613
O15	1.4321	2.7056	2.6531	3.3721	2.4148	2.5822	2.5822	3.3118	2.3400	2.6531	2.7056	3.3721	2.4148	0.9613

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	110.675	C1	C5	H3	110.249
C1	C5	H4	111.113	C1	C9	H6	110.211
C1	C9	H7	110.211	C1	C9	H8	110.652
C1	C13	H10	110.249	C1	C13	H11	110.675
C1	C13	H12	111.113	C1	O15	H14	108.214
H2	C5	H3	108.322	H2	C5	H4	107.722
H3	C5	H4	108.667	C5	C1	C9	110.950
C5	C1	C13	110.812	C5	C1	O15	109.526
H6	C9	H7	108.292	H6	C9	H8	108.708
H7	C9	H8	108.708	C9	C1	C13	110.950
C9	C1	O15	104.905	H10	C13	H11	108.322
H10	C13	H12	108.667	H11	C13	H12	107.722
C13	C1	O15	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-2.348
2	H	-0.218
3	H	-0.133
4	H	-0.098
5	C	1.377
6	H	-0.151
7	H	-0.151
8	H	-0.064
9	C	1.170
10	H	-0.133
11	H	-0.218
12	H	-0.098
13	C	1.377
14	H	0.055
15	O	-0.370

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

	x	y	z	Total
	-1.142	0.000	-1.102	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.752	0.000	-0.073
y	0.000	8.653	0.000
z	-0.073	0.000	8.269

<r²> (average value of r²) Å²

<r²>	125.055
(<r²>)^1/2	11.183

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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