CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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 B3LYPultrafine/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-233.774427
Energy at 298.15K	-233.785567
HF Energy	-233.774427
Nuclear repulsion energy	199.268972

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3675	14.27
2	A	3106	3005	49.95
3	A	3105	3004	38.01
4	A	3098	2997	3.58
5	A	3097	2997	4.51
6	A	3082	2982	57.08
7	A	3075	2975	2.92
8	A	3037	2938	8.20
9	A	3022	2924	34.01
10	A	3017	2919	17.46
11	A	1516	1467	9.11
12	A	1506	1457	4.27
13	A	1498	1449	3.89
14	A	1487	1439	0.08
15	A	1483	1435	0.12
16	A	1474	1426	0.05
17	A	1427	1381	3.25
18	A	1403	1357	21.59
19	A	1399	1353	14.80
20	A	1358	1314	32.46
21	A	1256	1215	20.32
22	A	1229	1189	46.40
23	A	1156	1118	48.91
24	A	1047	1013	1.38
25	A	1030	996	11.60
26	A	963	932	0.00
27	A	924	894	9.37
28	A	915	885	37.84
29	A	909	880	0.02
30	A	745	721	2.95
31	A	465	450	8.22
32	A	459	444	8.55
33	A	418	404	0.43
34	A	340	329	8.25
35	A	339	328	1.23
36	A	284	274	64.28
37	A	267	258	0.09
38	A	248	240	29.23
39	A	203	196	3.43

Unscaled Zero Point Vibrational Energy (zpe) 29590.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 28628.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.15673	0.15585	0.15022

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	-0.000	0.020
H2	-1.736	-1.277	-0.238
H3	-0.204	-2.152	-0.114
H4	-0.629	-1.306	-1.610
C5	-0.681	-1.260	-0.521
H6	1.977	-0.883	0.074
H7	1.978	0.883	0.074
H8	1.628	-0.000	-1.421
C9	1.490	-0.000	-0.340
H10	-0.204	2.152	-0.114
H11	-1.735	1.278	-0.238
H12	-0.629	1.306	-1.610
C13	-0.680	1.261	-0.521
H14	-0.952	0.000	1.748
O15	-0.037	0.000	1.453

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1744	2.1662	2.1825	1.5334	2.1616	2.1616	2.1702	1.5276	2.1662	2.1744	2.1825	1.5334	1.9760	1.4341
H2	2.1744		1.7681	1.7633	1.0928	3.7469	4.3070	3.7880	3.4708	3.7578	2.5547	3.1278	2.7630	2.4875	2.7157
H3	2.1662	1.7681		1.7706	1.0899	2.5307	3.7423	3.1139	2.7480	4.3040	3.7578	3.7918	3.4695	2.9424	2.6672
H4	2.1825	1.7633	1.7706		1.0909	3.1317	3.7973	2.6148	2.7946	3.7917	3.1276	2.6121	2.7883	3.6176	3.3821
C5	1.5334	1.0928	1.0899	1.0909		2.7498	3.4659	2.7801	2.5165	3.4695	2.7629	2.7884	2.5208	2.6101	2.4292
H6	2.1616	3.7469	2.5307	3.1317	2.7498		1.7658	1.7704	1.0899	3.7422	4.3070	3.7973	3.4659	3.4880	2.5963
H7	2.1616	4.3070	3.7423	3.7973	3.4659	1.7658		1.7704	1.0899	2.5307	3.7469	3.1315	2.7497	3.4881	2.5963
H8	2.1702	3.7880	3.1139	2.6148	2.7801	1.7704	1.7704		1.0900	3.1141	3.7880	2.6148	2.7801	4.0868	3.3216
C9	1.5276	3.4708	2.7480	2.7946	2.5165	1.0899	1.0899	1.0900		2.7480	3.4708	2.7945	2.5165	3.2129	2.3549
H10	2.1662	3.7578	4.3040	3.7917	3.4695	3.7422	2.5307	3.1141	2.7480		1.7681	1.7706	1.0899	2.9423	2.6671
H11	2.1744	2.5547	3.7578	3.1276	2.7629	4.3070	3.7469	3.7880	3.4708	1.7681		1.7633	1.0928	2.4876	2.7157
H12	2.1825	3.1278	3.7918	2.6121	2.7884	3.7973	3.1315	2.6148	2.7945	1.7706	1.7633		1.0909	3.6177	3.3821
C13	1.5334	2.7630	3.4695	2.7883	2.5208	3.4659	2.7497	2.7801	2.5165	1.0899	1.0928	1.0909		2.6101	2.4291
H14	1.9760	2.4875	2.9424	3.6176	2.6101	3.4880	3.4881	4.0868	3.2129	2.9423	2.4876	3.6177	2.6101		0.9616
O15	1.4341	2.7157	2.6672	3.3821	2.4292	2.5963	2.5963	3.3216	2.3549	2.6671	2.7157	3.3821	2.4291	0.9616

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	110.664	C1	C5	H3	110.183
C1	C5	H4	111.424	C1	C9	H6	110.218
C1	C9	H7	110.219	C1	C9	H8	110.899
C1	C13	H10	110.182	C1	C13	H11	110.664
C1	C13	H12	111.424	C1	O15	H14	109.554
H2	C5	H3	108.201	H2	C5	H4	107.706
H3	C5	H4	108.558	C5	C1	C9	110.591
C5	C1	C13	110.567	C5	C1	O15	109.841
H6	C9	H7	108.208	H6	C9	H8	108.614
H7	C9	H8	108.614	C9	C1	C13	110.590
C9	C1	O15	105.285	H10	C13	H11	108.202
H10	C13	H12	108.559	H11	C13	H12	107.706
C13	C1	O15	109.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.055
2	H	0.171
3	H	0.156
4	H	0.189
5	C	-1.018
6	H	0.170
7	H	0.170
8	H	0.195
9	C	-0.920
10	H	0.156
11	H	0.171
12	H	0.189
13	C	-1.018
14	H	0.121
15	O	-0.785

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	-1.133	1.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.208	0.000	2.716
y	0.000	-34.070	0.000
z	2.716	0.000	-35.208

Traceless
	x	y	z
x	2.432	0.000	2.716
y	0.000	-0.362	0.000
z	2.716	0.000	-2.069

Polar
3z²-r²	-4.138
x²-y²	1.863
xy	0.000
xz	2.716
yz	0.000

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

	x	y	z
x	8.819	0.000	0.074
y	0.000	8.731	0.000
z	0.074	0.000	8.364

<r²> (average value of r²) Å²

<r²>	126.099
(<r²>)^1/2	11.229

	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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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