CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-233.385157
Energy at 298.15K	-233.396098
Nuclear repulsion energy	197.977082

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3653	6.93
2	A	3074	3039	38.69
3	A	3071	3036	31.25
4	A	3065	3030	10.41
5	A	3064	3029	6.28
6	A	3046	3011	56.60
7	A	3039	3004	2.75
8	A	2987	2953	11.85
9	A	2970	2936	35.60
10	A	2965	2931	23.75
11	A	1470	1453	11.68
12	A	1461	1444	6.04
13	A	1452	1435	5.02
14	A	1438	1422	0.19
15	A	1434	1417	0.06
16	A	1425	1409	0.08
17	A	1377	1361	4.45
18	A	1356	1340	31.85
19	A	1347	1331	20.14
20	A	1316	1301	23.23
21	A	1220	1206	22.01
22	A	1188	1174	50.52
23	A	1120	1107	52.16
24	A	1008	997	1.10
25	A	993	982	9.56
26	A	923	912	0.00
27	A	902	891	15.81
28	A	892	881	28.47
29	A	883	873	0.03
30	A	736	727	2.93
31	A	450	445	9.15
32	A	446	441	9.72
33	A	405	400	0.31
34	A	330	326	9.33
35	A	329	325	0.97
36	A	280	277	83.39
37	A	264	261	0.06
38	A	245	242	17.96
39	A	192	190	4.10

Unscaled Zero Point Vibrational Energy (zpe) 28926.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 28596.7 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 PBEPBE/6-31+G**

A	B	C
0.15505	0.15406	0.14847

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.000	0.012
H2	1.758	1.281	-0.205
H3	0.209	2.168	-0.101
H4	0.664	1.319	-1.610
C5	0.696	1.267	-0.509
H6	-1.989	0.893	0.043
H7	-1.989	-0.893	0.043
H8	-1.614	-0.000	-1.463
C9	-1.490	-0.000	-0.368
H10	0.209	-2.168	-0.101
H11	1.758	-1.281	-0.205
H12	0.664	-1.319	-1.610
C13	0.696	-1.267	-0.509
H14	0.935	0.000	1.752
O15	0.003	-0.000	1.462

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	H12	C13	H14	O15
C1		2.1907	2.1811	2.1950	1.5387	2.1756	2.1756	2.1818	1.5326	2.1811	2.1907	2.1950	1.5387	1.9781	1.4510
H2	2.1907		1.7882	1.7814	1.1050	3.7757	4.3394	3.8199	3.4959	3.7823	2.5622	3.1516	2.7773	2.4802	2.7397
H3	2.1811	1.7882		1.7904	1.1020	2.5451	3.7707	3.1425	2.7672	4.3353	3.7823	3.8265	3.4929	2.9425	2.6806
H4	2.1950	1.7814	1.7904		1.1035	3.1546	3.8290	2.6357	2.8147	3.8265	3.1516	2.6380	2.8111	3.6219	3.4086
C5	1.5387	1.1050	1.1020	1.1035		2.7664	3.4896	2.8016	2.5306	3.4929	2.7774	2.8111	2.5340	2.6024	2.4435
H6	2.1756	3.7757	2.5451	3.1546	2.7664		1.7854	1.7903	1.1020	3.7707	4.3394	3.8290	3.4896	3.5025	2.6038
H7	2.1756	4.3394	3.7707	3.8290	3.4896	1.7854		1.7903	1.1020	2.5451	3.7757	3.1546	2.7664	3.5024	2.6038
H8	2.1818	3.8199	3.1425	2.6357	2.8016	1.7903	1.7903		1.1020	3.1425	3.8199	2.6357	2.8016	4.1023	3.3422
C9	1.5326	3.4959	2.7672	2.8147	2.5306	1.1020	1.1020	1.1020		2.7672	3.4959	2.8148	2.5306	3.2209	2.3620
H10	2.1811	3.7823	4.3353	3.8265	3.4929	3.7707	2.5451	3.1425	2.7672		1.7882	1.7904	1.1020	2.9426	2.6806
H11	2.1907	2.5622	3.7823	3.1516	2.7774	4.3394	3.7757	3.8199	3.4959	1.7882		1.7814	1.1050	2.4802	2.7397
H12	2.1950	3.1516	3.8265	2.6380	2.8111	3.8290	3.1546	2.6357	2.8148	1.7904	1.7814		1.1035	3.6219	3.4086
C13	1.5387	2.7773	3.4929	2.8111	2.5340	3.4896	2.7664	2.8016	2.5306	1.1020	1.1050	1.1035		2.6024	2.4435
H14	1.9781	2.4802	2.9425	3.6219	2.6024	3.5025	3.5024	4.1023	3.2209	2.9426	2.4802	3.6219	2.6024		0.9759
O15	1.4510	2.7397	2.6806	3.4086	2.4435	2.6038	2.6038	3.3422	2.3620	2.6806	2.7397	3.4086	2.4435	0.9759

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	110.856	C1	C5	H3	110.279
C1	C5	H4	111.285	C1	C9	H6	110.265
C1	C9	H7	110.265	C1	C9	H8	110.753
C1	C13	H10	110.279	C1	C13	H11	110.856
C1	C13	H12	111.285	C1	O15	H14	107.576
H2	C5	H3	108.239	H2	C5	H4	107.533
H3	C5	H4	108.540	C5	C1	C9	110.969
C5	C1	C13	110.862	C5	C1	O15	109.601
H6	C9	H7	108.207	H6	C9	H8	108.642
H7	C9	H8	108.642	C9	C1	C13	110.969
C9	C1	O15	104.653	H10	C13	H11	108.239
H10	C13	H12	108.541	H11	C13	H12	107.533
C13	C1	O15	109.601

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.173
2	H	0.159
3	H	0.184
4	H	0.170
5	C	-0.555
6	H	0.179
7	H	0.179
8	H	0.167
9	C	-0.504
10	H	0.184
11	H	0.159
12	H	0.170
13	C	-0.555
14	H	0.328
15	O	-0.439

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

	x	y	z	Total
	1.226	0.000	-1.155	1.685
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	8.681	0.000	0.055
y	0.000	8.614	0.000
z	0.055	0.000	8.231

<r²> (average value of r²) Å²

<r²>	127.450
(<r²>)^1/2	11.289

	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: PBEPBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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