CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-235.850919
Energy at 298.15K
HF Energy	-235.850919
Nuclear repulsion energy	224.779033

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3009	67.81
2	A'	3124	3000	4.07
3	A'	3111	2988	41.63
4	A'	3110	2987	6.18
5	A'	3042	2921	36.74
6	A'	3030	2910	38.65
7	A'	3028	2908	40.65
8	A'	3015	2895	11.16
9	A'	1754	1684	1.03
10	A'	1539	1478	2.73
11	A'	1523	1462	1.76
12	A'	1523	1462	5.79
13	A'	1509	1449	0.41
14	A'	1441	1384	2.01
15	A'	1440	1383	2.06
16	A'	1417	1361	0.04
17	A'	1361	1307	1.90
18	A'	1350	1297	1.89
19	A'	1289	1238	14.76
20	A'	1170	1123	1.01
21	A'	1096	1053	1.01
22	A'	1090	1047	7.40
23	A'	1047	1005	0.62
24	A'	932	895	3.30
25	A'	909	873	2.70
26	A'	517	497	0.21
27	A'	387	371	1.16
28	A'	311	298	0.57
29	A'	137	132	0.03
30	A"	3106	2983	62.28
31	A"	3073	2951	30.08
32	A"	3065	2943	33.59
33	A"	3036	2916	6.51
34	A"	1529	1468	5.91
35	A"	1509	1449	5.07
36	A"	1344	1291	0.01
37	A"	1275	1225	0.02
38	A"	1129	1085	0.03
39	A"	1080	1037	0.09
40	A"	1008	968	23.80
41	A"	896	860	0.18
42	A"	778	747	1.69
43	A"	712	684	1.51
44	A"	262	251	2.23
45	A"	238	229	0.06
46	A"	200	192	1.21
47	A"	93	89	0.05
48	A"	110i	105i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36277.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34837.5 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/6-31G*

A	B	C
0.58645	0.03870	0.03730

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.633	3.201	0.000
C2	0.924	1.726	0.000
C3	0.000	0.762	0.000
C4	0.280	-0.728	0.000
C5	-0.996	-1.580	0.000
C6	-0.717	-3.086	0.000
H7	-0.445	3.395	0.000
H8	1.066	3.695	0.880
H9	1.066	3.695	-0.880
H10	1.980	1.446	0.000
H11	-1.053	1.054	0.000
H12	0.889	-0.995	0.877
H13	0.889	-0.995	-0.877
H14	-1.603	-1.319	-0.878
H15	-1.603	-1.319	0.878
H16	-1.647	-3.666	0.000
H17	-0.140	-3.382	-0.885
H18	-0.140	-3.382	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5030	2.5195	3.9444	5.0513	6.4303	1.0955	1.0988	1.0988	2.2121	2.7298	4.2940	4.2940	5.1183	5.1183	7.2353	6.6870	6.6870
C2	1.5030		1.3353	2.5371	3.8238	5.0845	2.1583	2.1613	2.1613	1.0926	2.0880	2.8592	2.8592	4.0532	4.0532	5.9737	5.2925	5.2925
C3	2.5195	1.3353		1.5161	2.5457	3.9146	2.6701	3.2425	3.2425	2.0946	1.0925	2.1554	2.1554	2.7697	2.7697	4.7244	4.2400	4.2400
C4	3.9444	2.5371	1.5161		1.5352	2.5606	4.1860	4.5776	4.5776	2.7594	2.2251	1.1002	1.1002	2.1605	2.1605	3.5139	2.8293	2.8293
C5	5.0513	3.8238	2.5457	1.5352		1.5315	5.0057	5.7324	5.7324	4.2447	2.6348	2.1600	2.1600	1.0991	1.0991	2.1846	2.1824	2.1824
C6	6.4303	5.0845	3.9146	2.5606	1.5315		6.4867	7.0668	7.0668	5.2739	4.1536	2.7786	2.7786	2.1635	2.1635	1.0961	1.0970	1.0970
H7	1.0955	2.1583	2.6701	4.1860	5.0057	6.4867		1.7750	1.7750	3.1111	2.4186	4.6710	4.6710	4.9325	4.9325	7.1622	6.8413	6.8413
H8	1.0988	2.1613	3.2425	4.5776	5.7324	7.0668	1.7750		1.7610	2.5821	3.4989	4.6933	5.0115	5.9461	5.6800	7.8943	7.3930	7.1792
H9	1.0988	2.1613	3.2425	4.5776	5.7324	7.0668	1.7750	1.7610		2.5821	3.4989	5.0115	4.6933	5.6800	5.9461	7.8943	7.1792	7.3930
H10	2.2121	1.0926	2.0946	2.7594	4.2447	5.2739	3.1111	2.5821	2.5821		3.0580	2.8138	2.8138	4.6100	4.6100	6.2679	5.3467	5.3467
H11	2.7298	2.0880	1.0925	2.2251	2.6348	4.1536	2.4186	3.4989	3.4989	3.0580		2.9556	2.9556	2.5889	2.5889	4.7568	4.6145	4.6145
H12	4.2940	2.8592	2.1554	1.1002	2.1600	2.7786	4.6710	4.6933	5.0115	2.8138	2.9556		1.7536	3.0650	2.5127	3.7860	3.1401	2.5994
H13	4.2940	2.8592	2.1554	1.1002	2.1600	2.7786	4.6710	5.0115	4.6933	2.8138	2.9556	1.7536		2.5127	3.0650	3.7860	2.5994	3.1401
H14	5.1183	4.0532	2.7697	2.1605	1.0991	2.1635	4.9325	5.9461	5.6800	4.6100	2.5889	3.0650	2.5127		1.7566	2.5064	2.5296	3.0834
H15	5.1183	4.0532	2.7697	2.1605	1.0991	2.1635	4.9325	5.6800	5.9461	4.6100	2.5889	2.5127	3.0650	1.7566		2.5064	3.0834	2.5296
H16	7.2353	5.9737	4.7244	3.5139	2.1846	1.0961	7.1622	7.8943	7.8943	6.2679	4.7568	3.7860	3.7860	2.5064	2.5064		1.7708	1.7708
H17	6.6870	5.2925	4.2400	2.8293	2.1824	1.0970	6.8413	7.3930	7.1792	5.3467	4.6145	3.1401	2.5994	2.5296	3.0834	1.7708		1.7696
H18	6.6870	5.2925	4.2400	2.8293	2.1824	1.0970	6.8413	7.1792	7.3930	5.3467	4.6145	2.5994	3.1401	3.0834	2.5296	1.7708	1.7696

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.066	C1	C2	H10	116.021
C2	C1	H7	111.358	C2	C1	H8	111.398
C2	C1	H9	111.398	C2	C3	C4	125.571
C2	C3	H11	118.294	C3	C2	H10	118.913
C3	C4	C5	113.082	C3	C4	H12	109.930
C3	C4	H13	109.930	C4	C3	H11	116.135
C4	C5	C6	113.224	C4	C5	H14	109.072
C4	C5	H15	109.072	C5	C4	H12	108.971
C5	C4	H13	108.971	C5	C6	H16	111.411
C5	C6	H17	111.174	C5	C6	H18	111.174
C6	C5	H14	109.563	C6	C5	H15	109.563
H7	C1	H8	107.977	H7	C1	H9	107.977
H8	C1	H9	106.516	H12	C4	H13	105.683
H14	C5	H15	106.098	H16	C6	H17	107.689
H16	C6	H18	107.689	H17	C6	H18	107.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.090
3	C	-0.104
4	C	-0.283
5	C	-0.260
6	C	-0.443
7	H	0.149
8	H	0.152
9	H	0.152
10	H	0.114
11	H	0.114
12	H	0.144
13	H	0.144
14	H	0.135
15	H	0.135
16	H	0.143
17	H	0.142
18	H	0.142

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

	x	y	z	Total
	0.047	-0.027	0.000	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.585	0.333	0.000
y	0.333	-38.845	0.000
z	0.000	0.000	-40.498

Traceless
	x	y	z
x	1.087	0.333	0.000
y	0.333	0.696	0.000
z	0.000	0.000	-1.783

Polar
3z²-r²	-3.565
x²-y²	0.260
xy	0.333
xz	0.000
yz	0.000

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

	x	y	z
x	9.314	1.579	0.000
y	1.579	12.702	0.000
z	0.000	0.000	7.072

<r²> (average value of r²) Å²

<r²>	306.715
(<r²>)^1/2	17.513

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-235.854339
Energy at 298.15K	-235.866520
HF Energy	-235.854339
Nuclear repulsion energy	225.797400

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3011	62.37
2	A	3123	2999	19.58
3	A	3112	2988	9.80
4	A	3112	2988	38.00
5	A	3107	2983	60.37
6	A	3074	2952	29.45
7	A	3072	2950	22.18
8	A	3052	2931	13.33
9	A	3041	2921	34.57
10	A	3033	2912	28.04
11	A	3029	2909	40.24
12	A	3006	2886	29.69
13	A	1759	1689	0.47
14	A	1540	1479	3.56
15	A	1529	1469	5.09
16	A	1524	1463	5.05
17	A	1523	1462	3.09
18	A	1510	1450	4.67
19	A	1508	1448	2.18
20	A	1443	1385	1.40
21	A	1441	1384	1.26
22	A	1407	1351	1.17
23	A	1363	1309	0.79
24	A	1351	1298	0.47
25	A	1333	1280	0.10
26	A	1308	1257	10.37
27	A	1269	1218	0.55
28	A	1190	1143	0.04
29	A	1123	1079	0.66
30	A	1097	1054	0.85
31	A	1079	1036	0.24
32	A	1063	1021	7.74
33	A	1039	997	2.42
34	A	1014	974	24.07
35	A	935	898	4.21
36	A	906	870	2.22
37	A	881	846	0.40
38	A	782	751	0.60
39	A	752	722	2.25
40	A	533	511	0.15
41	A	387	371	1.09
42	A	311	299	0.72
43	A	285	273	1.24
44	A	247	238	0.05
45	A	210	202	0.68
46	A	143	138	0.26
47	A	97	93	0.04
48	A	77	74	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36425.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34979.5 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/6-31G*

A	B	C
0.49752	0.03991	0.03943

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.192	0.219	-0.158
C2	1.807	-0.362	-0.225
C3	0.745	0.096	0.443
C4	-0.644	-0.478	0.371
C5	-1.686	0.522	-0.166
C6	-3.106	-0.051	-0.193
H7	3.232	1.086	0.510
H8	3.919	-0.522	0.203
H9	3.539	0.539	-1.150
H10	1.683	-1.231	-0.874
H11	0.868	0.967	1.091
H12	-0.961	-0.804	1.374
H13	-0.642	-1.377	-0.260
H14	-1.391	0.837	-1.176
H15	-1.668	1.430	0.454
H16	-3.825	0.681	-0.580
H17	-3.162	-0.942	-0.831
H18	-3.435	-0.343	0.812

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5024	2.5224	3.9341	4.8873	6.3038	1.0955	1.0987	1.0987	2.2114	2.7426	4.5428	4.1533	4.7345	5.0455	7.0446	6.4940	6.7211
C2	1.5024		1.3357	2.5255	3.6043	4.9237	2.1600	2.1601	2.1600	1.0922	2.0931	3.2273	2.6514	3.5454	3.9685	5.7393	5.0401	5.3443
C3	2.5224	1.3357		1.5046	2.5421	3.9060	2.6781	3.2422	3.2465	2.0917	1.0930	2.1417	2.1417	2.7800	2.7570	4.7193	4.2386	4.2194
C4	3.9341	2.5255	1.5046		1.5408	2.5617	4.1823	4.5661	4.5655	2.7445	2.2120	1.1017	1.0986	2.1625	2.1667	3.5162	2.8285	2.8291
C5	4.8873	3.6043	2.5421	1.5408		1.5317	4.9967	5.7132	5.3171	3.8636	2.8811	2.1579	2.1701	1.0980	1.0991	2.1843	2.1830	2.1829
C6	6.3038	4.9237	3.9060	2.5617	1.5317		6.4781	7.0519	6.7396	4.9792	4.2987	2.7614	2.7998	2.1671	2.1635	1.0960	1.0971	1.0971
H7	1.0955	2.1600	2.6781	4.1823	4.9967	6.4781		1.7744	1.7746	3.1119	2.4380	4.6799	4.6548	4.9271	4.9127	7.1527	6.8412	6.8259
H8	1.0987	2.1601	3.2422	4.5661	5.7132	7.0519	1.7744		1.7608	2.5813	3.5090	5.0260	4.6629	5.6512	5.9229	7.8756	7.1685	7.3813
H9	1.0987	2.1600	3.2465	4.5655	5.3171	6.7396	1.7746	1.7608		2.5793	3.5132	5.3314	4.6840	4.9388	5.5207	7.3876	6.8703	7.2985
H10	2.2114	1.0922	2.0917	2.7445	3.8636	4.9792	3.1119	2.5813	2.5793		3.0593	3.4968	2.4087	3.7167	4.4802	5.8378	4.8541	5.4614
H11	2.7426	2.0931	1.0930	2.2120	2.8811	4.2987	2.4380	3.5090	3.5132	3.0593		2.5614	3.0985	3.2025	2.6551	4.9897	4.8560	4.5070
H12	4.5428	3.2273	2.1417	1.1017	2.1579	2.7614	4.6799	5.0260	5.3314	3.4968	2.5614		1.7611	3.0622	2.5172	3.7714	3.1189	2.5789
H13	4.1533	2.6514	2.1417	1.0986	2.1701	2.7998	4.6548	4.6629	4.6840	2.4087	3.0985	1.7611		2.5103	3.0731	3.8043	2.6211	3.1660
H14	4.7345	3.5454	2.7800	2.1625	1.0980	2.1671	4.9271	5.6512	4.9388	3.7167	3.2025	3.0622	2.5103		1.7560	2.5112	2.5339	3.0859
H15	5.0455	3.9685	2.7570	2.1667	1.0991	2.1635	4.9127	5.9229	5.5207	4.4802	2.6551	2.5172	3.0731	1.7560		2.5067	3.0838	2.5293
H16	7.0446	5.7393	4.7193	3.5162	2.1843	1.0960	7.1527	7.8756	7.3876	5.8378	4.9897	3.7714	3.8043	2.5112	2.5067		1.7705	1.7709
H17	6.4940	5.0401	4.2386	2.8285	2.1830	1.0971	6.8412	7.1685	6.8703	4.8541	4.8560	3.1189	2.6211	2.5339	3.0838	1.7705		1.7695
H18	6.7211	5.3443	4.2194	2.8291	2.1829	1.0971	6.8259	7.3813	7.2985	5.4614	4.5070	2.5789	3.1660	3.0859	2.5293	1.7709	1.7695

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	125.336	C1	C2	H10	116.030
C2	C1	H7	111.540	C2	C1	H8	111.342
C2	C1	H9	111.337	C2	C3	C4	125.433
C2	C3	H11	118.701	C3	C2	H10	118.634
C3	C4	C5	113.171	C3	C4	H12	109.558
C3	C4	H13	109.730	C4	C3	H11	115.861
C4	C5	C6	112.969	C4	C5	H14	108.910
C4	C5	H15	109.170	C5	C4	H12	108.347
C5	C4	H13	109.462	C5	C6	H16	111.382
C5	C6	H17	111.204	C5	C6	H18	111.199
C6	C5	H14	109.896	C6	C5	H15	109.547
H7	C1	H8	107.937	H7	C1	H9	107.953
H8	C1	H9	106.508	H12	C4	H13	106.335
H14	C5	H15	106.114	H16	C6	H17	107.669
H16	C6	H18	107.700	H17	C6	H18	107.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.093
3	C	-0.086
4	C	-0.294
5	C	-0.246
6	C	-0.442
7	H	0.150
8	H	0.153
9	H	0.153
10	H	0.115
11	H	0.112
12	H	0.136
13	H	0.133
14	H	0.138
15	H	0.131
16	H	0.143
17	H	0.142
18	H	0.141

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

	x	y	z	Total
	0.025	0.036	-0.043	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.770	-0.041	-0.621
y	-0.041	-39.575	1.122
z	-0.621	1.122	-39.628

Traceless
	x	y	z
x	0.831	-0.041	-0.621
y	-0.041	-0.376	1.122
z	-0.621	1.122	-0.455

Polar
3z²-r²	-0.911
x²-y²	0.805
xy	-0.041
xz	-0.621
yz	1.122

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

	x	y	z
x	13.184	-0.206	-0.956
y	-0.206	8.147	0.718
z	-0.956	0.718	7.987

<r²> (average value of r²) Å²

<r²>	297.201
(<r²>)^1/2	17.240

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

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B3LYP/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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