CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-233.682256
Energy at 298.15K	-233.693387
Nuclear repulsion energy	198.638468

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3648	9.23
2	A	3121	3028	48.39
3	A	3118	3024	37.48
4	A	3112	3019	7.76
5	A	3111	3018	3.16
6	A	3092	2999	58.41
7	A	3085	2992	3.43
8	A	3039	2948	8.76
9	A	3023	2932	33.34
10	A	3017	2926	18.69
11	A	1487	1442	6.83
12	A	1479	1434	4.28
13	A	1467	1423	2.07
14	A	1454	1411	0.13
15	A	1450	1406	0.00
16	A	1440	1397	0.02
17	A	1406	1364	3.43
18	A	1391	1349	31.66
19	A	1378	1337	12.40
20	A	1355	1314	23.53
21	A	1251	1214	25.25
22	A	1229	1192	50.91
23	A	1161	1126	54.29
24	A	1032	1001	1.38
25	A	1016	986	7.87
26	A	945	916	0.00
27	A	935	907	34.96
28	A	918	890	2.21
29	A	905	878	0.00
30	A	752	729	1.96
31	A	463	449	11.43
32	A	458	444	8.53
33	A	412	400	0.32
34	A	339	329	22.27
35	A	337	326	1.14
36	A	313	303	72.62
37	A	268	260	0.04
38	A	254	246	3.73
39	A	193	187	1.50

Unscaled Zero Point Vibrational Energy (zpe) 29480.5 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 28596.1 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 B3LYP/cc-pVDZ

A	B	C
0.15627	0.15535	0.14911

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	-0.000	0.015
H2	1.754	1.276	-0.211
H3	0.211	2.164	-0.090
H4	0.652	1.326	-1.608
C5	0.690	1.265	-0.508
H6	-1.986	0.889	0.054
H7	-1.985	-0.893	0.053
H8	-1.620	-0.001	-1.454
C9	-1.488	-0.001	-0.361
H10	0.215	-2.163	-0.090
H11	1.757	-1.273	-0.212
H12	0.654	-1.324	-1.608
C13	0.693	-1.264	-0.508
H14	0.937	0.001	1.730
O15	0.009	-0.000	1.452

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1852	2.1771	2.1961	1.5355	2.1716	2.1717	2.1834	1.5301	2.1770	2.1852	2.1961	1.5355	1.9576	1.4374
H2	2.1852		1.7843	1.7797	1.1042	3.7697	4.3303	3.8162	3.4883	3.7701	2.5490	3.1501	2.7686	2.4627	2.7277
H3	2.1771	1.7843		1.7891	1.1010	2.5444	3.7659	3.1465	2.7656	4.3270	3.7701	3.8297	3.4862	2.9192	2.6649
H4	2.1961	1.7797	1.7891		1.1024	3.1486	3.8251	2.6358	2.8101	3.8296	3.1496	2.6497	2.8133	3.6031	3.3963
C5	1.5355	1.1042	1.1010	1.1024		2.7609	3.4823	2.7998	2.5244	3.4862	2.7684	2.8135	2.5286	2.5827	2.4303
H6	2.1716	3.7697	2.5444	3.1486	2.7609		1.7813	1.7888	1.1010	3.7659	4.3303	3.8252	3.4823	3.4854	2.5938
H7	2.1717	4.3303	3.7659	3.8251	3.4823	1.7813		1.7888	1.1010	2.5445	3.7697	3.1480	2.7607	3.4857	2.5941
H8	2.1834	3.8162	3.1465	2.6358	2.7998	1.7888	1.7888		1.1011	3.1473	3.8164	2.6361	2.8001	4.0848	3.3322
C9	1.5301	3.4883	2.7656	2.8101	2.5244	1.1010	1.1010	1.1011		2.7658	3.4883	2.8100	2.5245	3.2031	2.3518
H10	2.1770	3.7701	4.3270	3.8296	3.4862	3.7659	2.5445	3.1473	2.7658		1.7843	1.7891	1.1010	2.9189	2.6647
H11	2.1852	2.5490	3.7701	3.1496	2.7684	4.3303	3.7697	3.8164	3.4883	1.7843		1.7797	1.1042	2.4628	2.7279
H12	2.1961	3.1501	3.8297	2.6497	2.8135	3.8252	3.1480	2.6361	2.8100	1.7891	1.7797		1.1024	3.6031	3.3963
C13	1.5355	2.7686	3.4862	2.8133	2.5286	3.4823	2.7607	2.8001	2.5245	1.1010	1.1042	1.1024		2.5826	2.4303
H14	1.9576	2.4627	2.9192	3.6031	2.5827	3.4854	3.4857	4.0848	3.2031	2.9189	2.4628	3.6031	2.5826		0.9690
O15	1.4374	2.7277	2.6649	3.3963	2.4303	2.5938	2.5941	3.3322	2.3518	2.6647	2.7279	3.3963	2.4303	0.9690

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	110.695	C1	C5	H3	110.238
C1	C5	H4	111.667	C1	C9	H6	110.186
C1	C9	H7	110.189	C1	C9	H8	111.113
C1	C13	H10	110.237	C1	C13	H11	110.696
C1	C13	H12	111.670	C1	O15	H14	107.272
H2	C5	H3	108.019	H2	C5	H4	107.521
H3	C5	H4	108.579	C5	C1	C9	110.871
C5	C1	C13	110.853	C5	C1	O15	109.631
H6	C9	H7	107.985	H6	C9	H8	108.644
H7	C9	H8	108.645	C9	C1	C13	110.874
C9	C1	O15	104.805	H10	C13	H11	108.018
H10	C13	H12	108.578	H11	C13	H12	107.520
C13	C1	O15	109.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	H	-0.002
3	H	0.017
4	H	0.011
5	C	0.054
6	H	0.016
7	H	0.016
8	H	0.009
9	C	0.067
10	H	0.017
11	H	-0.002
12	H	0.011
13	C	0.054
14	H	0.130
15	O	-0.262

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

	x	y	z	Total
	1.137	0.001	-0.799	1.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.893	0.001	2.651
y	0.001	-33.570	0.003
z	2.651	0.003	-34.141

Traceless
	x	y	z
x	1.963	0.001	2.651
y	0.001	-0.553	0.003
z	2.651	0.003	-1.410

Polar
3z²-r²	-2.819
x²-y²	1.677
xy	0.001
xz	2.651
yz	0.003

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

	x	y	z
x	7.792	0.002	0.157
y	0.002	7.491	0.001
z	0.157	0.001	7.187

<r²> (average value of r²) Å²

<r²>	126.299
(<r²>)^1/2	11.238

	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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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