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	-235.723980
Energy at 298.15K	-235.736170
HF Energy	-235.723980
Nuclear repulsion energy	226.887806

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	3161	3024	54.88
2	A	3146	3010	32.85
3	A	3145	3009	25.81
4	A	3143	3007	5.81
5	A	3138	3002	50.09
6	A	3115	2979	18.52
7	A	3107	2972	19.42
8	A	3085	2951	7.23
9	A	3061	2928	46.87
10	A	3060	2927	25.38
11	A	3054	2921	40.21
12	A	3035	2903	25.63
13	A	1770	1693	0.40
14	A	1510	1445	8.18
15	A	1502	1437	7.65
16	A	1497	1432	8.87
17	A	1496	1431	5.42
18	A	1483	1418	6.94
19	A	1481	1416	3.21
20	A	1418	1356	2.48
21	A	1416	1354	3.66
22	A	1391	1330	0.58
23	A	1344	1285	0.97
24	A	1337	1279	0.57
25	A	1317	1260	0.08
26	A	1286	1230	4.67
27	A	1250	1196	0.37
28	A	1182	1131	0.05
29	A	1120	1071	1.20
30	A	1110	1061	3.46
31	A	1069	1023	1.90
32	A	1066	1020	1.16
33	A	1045	1000	7.33
34	A	1004	960	41.71
35	A	932	892	6.58
36	A	908	869	2.32
37	A	875	837	0.25
38	A	783	749	0.41
39	A	742	710	2.46
40	A	530	507	0.12
41	A	388	371	1.52
42	A	308	294	0.93
43	A	285	272	1.90
44	A	243	232	0.05
45	A	210	200	0.95
46	A	143	137	0.30
47	A	98	94	0.11
48	A	79	75	0.31

Unscaled Zero Point Vibrational Energy (zpe) 36432.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34851.6 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
0.50679	0.04029	0.03977

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	3.179	0.211	-0.156
C2	1.803	-0.370	-0.211
C3	0.737	0.117	0.426
C4	-0.642	-0.461	0.371
C5	-1.682	0.517	-0.179
C6	-3.090	-0.062	-0.183
H7	3.211	1.103	0.471
H8	3.898	-0.511	0.245
H9	3.533	0.485	-1.154
H10	1.680	-1.264	-0.820
H11	0.858	1.013	1.035
H12	-0.951	-0.765	1.379
H13	-0.636	-1.371	-0.238
H14	-1.395	0.808	-1.194
H15	-1.663	1.435	0.418
H16	-3.815	0.652	-0.580
H17	-3.144	-0.965	-0.796
H18	-3.408	-0.331	0.828

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4940	2.5119	3.9147	4.8706	6.2747	1.0918	1.0945	1.0944	2.2054	2.7293	4.5126	4.1302	4.7277	5.0271	7.0206	6.4628	6.6823
C2	1.4940		1.3333	2.5147	3.5964	4.9029	2.1486	2.1479	2.1481	1.0897	2.0873	3.2045	2.6366	3.5468	3.9581	5.7223	5.0171	5.3142
C3	2.5119	1.3333		1.4958	2.5255	3.8792	2.6636	3.2273	3.2328	2.0852	1.0907	2.1297	2.1304	2.7652	2.7384	4.6925	4.2101	4.1889
C4	3.9147	2.5147	1.4958		1.5296	2.5415	4.1591	4.5413	4.5443	2.7301	2.2051	1.0980	1.0954	2.1505	2.1539	3.4945	2.8066	2.8072
C5	4.8706	3.5964	2.5255	1.5296		1.5219	4.9707	5.6894	5.3059	3.8581	2.8590	2.1461	2.1593	1.0946	1.0957	2.1744	2.1710	2.1709
C6	6.2747	4.9029	3.8792	2.5415	1.5219		6.4408	7.0150	6.7163	4.9601	4.2691	2.7405	2.7824	2.1570	2.1534	1.0922	1.0935	1.0936
H7	1.0918	2.1486	2.6636	4.1591	4.9707	6.4408		1.7691	1.7692	3.1015	2.4210	4.6512	4.6284	4.9064	4.8852	7.1183	6.8020	6.7821
H8	1.0945	2.1479	3.2273	4.5413	5.6894	7.0150	1.7691		1.7557	2.5731	3.4908	4.9859	4.6393	5.6407	5.8938	7.8433	7.1324	7.3314
H9	1.0944	2.1481	3.2328	4.5443	5.3059	6.7163	1.7692	1.7557		2.5705	3.4972	5.2999	4.6544	4.9385	5.5114	7.3725	6.8421	7.2651
H10	2.2054	1.0897	2.0852	2.7301	3.8581	4.9601	3.1015	2.5731	2.5705		3.0503	3.4652	2.3897	3.7261	4.4714	5.8243	4.8329	5.4292
H11	2.7293	2.0873	1.0907	2.2051	2.8590	4.2691	2.4210	3.4908	3.4972	3.0503		2.5594	3.0882	3.1764	2.6297	4.9575	4.8252	4.4779
H12	4.5126	3.2045	2.1297	1.0980	2.1461	2.7405	4.6512	4.9859	5.2999	3.4652	2.5594		1.7561	3.0486	2.5043	3.7484	3.0956	2.5557
H13	4.1302	2.6366	2.1304	1.0954	2.1593	2.7824	4.6284	4.6393	4.6544	2.3897	3.0882	1.7561		2.4973	3.0597	3.7841	2.6014	3.1476
H14	4.7277	3.5468	2.7652	2.1505	1.0946	2.1570	4.9064	5.6407	4.9385	3.7261	3.1764	3.0486	2.4973		1.7509	2.5020	2.5219	3.0728
H15	5.0271	3.9581	2.7384	2.1539	1.0957	2.1534	4.8852	5.8938	5.5114	4.4714	2.6297	2.5043	3.0597	1.7509		2.4980	3.0706	2.5168
H16	7.0206	5.7223	4.6925	3.4945	2.1744	1.0922	7.1183	7.8433	7.3725	5.8243	4.9575	3.7484	3.7841	2.5020	2.4980		1.7644	1.7649
H17	6.4628	5.0171	4.2101	2.8066	2.1710	1.0935	6.8020	7.1324	6.8421	4.8329	4.8252	3.0956	2.6014	2.5219	3.0706	1.7644		1.7637
H18	6.6823	5.3142	4.1889	2.8072	2.1709	1.0936	6.7821	7.3314	7.2651	5.4292	4.4779	2.5557	3.1476	3.0728	2.5168	1.7649	1.7637

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.254	C1	C2	H10	116.331
C2	C1	H7	111.435	C2	C1	H8	111.223
C2	C1	H9	111.244	C2	C3	C4	125.360
C2	C3	H11	118.537	C3	C2	H10	118.414
C3	C4	C5	113.180	C3	C4	H12	109.428
C3	C4	H13	109.638	C4	C3	H11	116.101
C4	C5	C6	112.788	C4	C5	H14	108.934
C4	C5	H15	109.141	C5	C4	H12	108.404
C5	C4	H13	109.574	C5	C6	H16	111.510
C5	C6	H17	111.154	C5	C6	H18	111.146
C6	C5	H14	109.976	C6	C5	H15	109.634
H7	C1	H8	108.027	H7	C1	H9	108.046
H8	C1	H9	106.664	H12	C4	H13	106.384
H14	C5	H15	106.145	H16	C6	H17	107.652
H16	C6	H18	107.693	H17	C6	H18	107.496

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.728
2	C	0.009
3	C	0.128
4	C	-0.431
5	C	-0.194
6	C	-0.621
7	H	0.158
8	H	0.165
9	H	0.165
10	H	0.134
11	H	0.126
12	H	0.158
13	H	0.146
14	H	0.162
15	H	0.153
16	H	0.158
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	0.013	0.038	-0.054	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.121	-0.125	-0.681
y	-0.125	-40.069	1.333
z	-0.681	1.333	-40.333

Traceless
	x	y	z
x	1.080	-0.125	-0.681
y	-0.125	-0.342	1.333
z	-0.681	1.333	-0.738

Polar
3z²-r²	-1.477
x²-y²	0.948
xy	-0.125
xz	-0.681
yz	1.333

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

	x	y	z
x	14.409	-0.271	-0.836
y	-0.271	9.356	0.392
z	-0.836	0.392	9.102

<r²> (average value of r²) Å²

<r²>	294.972
(<r²>)^1/2	17.175

	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 C6H12 ((E)-2-Hexene)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)