CCCBDB calculation results Page

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-233.568449
Energy at 298.15K	-233.579511
Nuclear repulsion energy	199.782223

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3685	13.55
2	A	3156	3019	43.31
3	A	3155	3018	31.19
4	A	3149	3013	8.44
5	A	3148	3012	6.93
6	A	3129	2993	57.09
7	A	3124	2988	3.48
8	A	3067	2934	12.48
9	A	3051	2918	35.56
10	A	3046	2914	22.69
11	A	1513	1447	10.83
12	A	1504	1438	5.19
13	A	1495	1430	4.08
14	A	1481	1417	0.14
15	A	1478	1413	0.06
16	A	1469	1405	0.06
17	A	1419	1358	5.77
18	A	1403	1342	33.89
19	A	1392	1332	22.59
20	A	1352	1294	22.57
21	A	1265	1210	20.19
22	A	1240	1186	59.60
23	A	1151	1101	58.39
24	A	1039	993	1.27
25	A	1022	978	11.92
26	A	949	907	0.00
27	A	943	903	38.41
28	A	926	886	1.44
29	A	913	873	0.08
30	A	761	728	2.44
31	A	458	438	11.88
32	A	449	430	11.01
33	A	404	386	0.19
34	A	333	319	9.55
35	A	331	317	0.89
36	A	284	271	85.91
37	A	268	256	0.07
38	A	249	238	22.50
39	A	199	190	4.08

Unscaled Zero Point Vibrational Energy (zpe) 29781.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 28488.8 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 B1B95/6-31+G**

A	B	C
0.15789	0.15698	0.15098

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.000	0.013
H2	1.741	1.271	-0.218
H3	0.205	2.149	-0.100
H4	0.642	1.308	-1.601
C5	0.685	1.257	-0.510
H6	-1.972	0.885	0.060
H7	-1.972	-0.885	0.060
H8	-1.613	-0.000	-1.436
C9	-1.482	-0.000	-0.352
H10	0.206	-2.149	-0.100
H11	1.741	-1.270	-0.218
H12	0.642	-1.308	-1.601
C13	0.685	-1.257	-0.510
H14	0.938	0.000	1.735
O15	0.018	-0.000	1.446

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1721	2.1621	2.1762	1.5267	2.1568	2.1568	2.1647	1.5210	2.1621	2.1721	2.1762	1.5267	1.9628	1.4325
H2	2.1721		1.7731	1.7668	1.0954	3.7431	4.3022	3.7877	3.4670	3.7501	2.5407	3.1254	2.7546	2.4645	2.7112
H3	2.1621	1.7731		1.7754	1.0924	2.5225	3.7378	3.1163	2.7439	4.2977	3.7501	3.7940	3.4640	2.9186	2.6534
H4	2.1762	1.7668	1.7754		1.0935	3.1256	3.7947	2.6118	2.7896	3.7940	3.1253	2.6159	2.7880	3.5952	3.3736
C5	1.5267	1.0954	1.0924	1.0935		2.7427	3.4602	2.7786	2.5104	3.4639	2.7546	2.7880	2.5143	2.5847	2.4182
H6	2.1568	3.7431	2.5225	3.1256	2.7427		1.7702	1.7756	1.0923	3.7378	4.3022	3.7947	3.4602	3.4715	2.5813
H7	2.1568	4.3022	3.7378	3.7947	3.4602	1.7702		1.7756	1.0923	2.5225	3.7431	3.1256	2.7427	3.4716	2.5813
H8	2.1647	3.7877	3.1163	2.6118	2.7786	1.7756	1.7756		1.0925	3.1164	3.7877	2.6118	2.7787	4.0696	3.3117
C9	1.5210	3.4670	2.7439	2.7896	2.5104	1.0923	1.0923	1.0925		2.7439	3.4670	2.7895	2.5104	3.1951	2.3414
H10	2.1621	3.7501	4.2977	3.7940	3.4639	3.7378	2.5225	3.1164	2.7439		1.7731	1.7754	1.0924	2.9186	2.6533
H11	2.1721	2.5407	3.7501	3.1253	2.7546	4.3022	3.7431	3.7877	3.4670	1.7731		1.7668	1.0954	2.4645	2.7112
H12	2.1762	3.1254	3.7940	2.6159	2.7880	3.7947	3.1256	2.6118	2.7895	1.7754	1.7668		1.0935	3.5952	3.3736
C13	1.5267	2.7546	3.4640	2.7880	2.5143	3.4602	2.7427	2.7787	2.5104	1.0924	1.0954	1.0935		2.5847	2.4182
H14	1.9628	2.4645	2.9186	3.5952	2.5847	3.4715	3.4716	4.0696	3.1951	2.9186	2.4645	3.5952	2.5847		0.9637
O15	1.4325	2.7112	2.6534	3.3736	2.4182	2.5813	2.5813	3.3117	2.3414	2.6533	2.7112	3.3736	2.4182	0.9637

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	110.793	C1	C5	H3	110.181
C1	C5	H4	111.232	C1	C9	H6	110.160
C1	C9	H7	110.160	C1	C9	H8	110.774
C1	C13	H10	110.180	C1	C13	H11	110.793
C1	C13	H12	111.232	C1	O15	H14	108.408
H2	C5	H3	108.279	H2	C5	H4	107.640
H3	C5	H4	108.617	C5	C1	C9	110.912
C5	C1	C13	110.860	C5	C1	O15	109.566
H6	C9	H7	108.251	H6	C9	H8	108.718
H7	C9	H8	108.717	C9	C1	C13	110.913
C9	C1	O15	104.845	H10	C13	H11	108.280
H10	C13	H12	108.617	H11	C13	H12	107.640
C13	C1	O15	109.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.135
2	H	0.147
3	H	0.174
4	H	0.160
5	C	-0.496
6	H	0.169
7	H	0.169
8	H	0.155
9	C	-0.454
10	H	0.174
11	H	0.147
12	H	0.160
13	C	-0.496
14	H	0.337
15	O	-0.480

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

	x	y	z	Total
	1.253	0.000	-1.166	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.837	0.000	2.964
y	0.000	-33.761	0.000
z	2.964	0.000	-34.936

Traceless
	x	y	z
x	2.511	0.000	2.964
y	0.000	-0.375	0.000
z	2.964	0.000	-2.136

Polar
3z²-r²	-4.273
x²-y²	1.924
xy	0.000
xz	2.964
yz	0.000

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

	x	y	z
x	8.175	0.000	0.068
y	0.000	8.059	0.000
z	0.068	0.000	7.765

<r²> (average value of r²) Å²

<r²>	125.288
(<r²>)^1/2	11.193

	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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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