CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.953455
Energy at 298.15K
HF Energy	-234.174082
Nuclear repulsion energy	229.086170

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3033	44.22
2	A'	3203	3020	7.05
3	A'	3191	3009	32.16
4	A'	3189	3007	0.31
5	A'	3100	2924	29.04
6	A'	3096	2920	30.69
7	A'	3096	2919	12.92
8	A'	3074	2899	9.38
9	A'	1744	1645	2.08
10	A'	1573	1483	3.43
11	A'	1558	1470	0.28
12	A'	1556	1468	5.41
13	A'	1545	1457	1.05
14	A'	1481	1397	6.19
15	A'	1472	1388	3.69
16	A'	1459	1376	1.41
17	A'	1426	1345	0.39
18	A'	1335	1259	7.84
19	A'	1308	1234	0.78
20	A'	1194	1126	0.40
21	A'	1126	1062	1.22
22	A'	1107	1044	0.57
23	A'	1038	979	3.76
24	A'	957	902	2.69
25	A'	936	882	5.33
26	A'	604	570	4.83
27	A'	407	384	0.13
28	A'	296	279	0.08
29	A'	145	137	0.02
30	A"	3188	3007	40.86
31	A"	3166	2985	16.69
32	A"	3147	2967	25.61
33	A"	3114	2937	8.25
34	A"	1564	1475	7.19
35	A"	1550	1462	4.00
36	A"	1367	1289	0.13
37	A"	1305	1231	0.01
38	A"	1150	1085	0.18
39	A"	1095	1033	0.73
40	A"	976	920	0.00
41	A"	912	860	2.66
42	A"	772	728	0.00
43	A"	680	641	35.42
44	A"	399	376	0.11
45	A"	257	242	0.01
46	A"	119	112	0.13
47	A"	96	90	0.19
48	A"	51i	48i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37119.1 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35003.3 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 MP2/6-31G*

A	B	C
0.33904	0.04694	0.04253

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.789	-2.137	0.000
C2	0.289	-2.107	0.000
C3	-0.483	-1.008	0.000
C4	0.000	0.425	0.000
C5	-1.131	1.450	0.000
C6	-0.639	2.895	0.000
H7	2.230	-1.139	0.000
H8	2.173	-2.668	0.879
H9	2.173	-2.668	-0.879
H10	-0.199	-3.082	0.000
H11	-1.565	-1.144	0.000
H12	0.644	0.613	-0.872
H13	0.644	0.613	0.872
H14	-1.765	1.275	0.877
H15	-1.765	1.275	-0.877
H16	-1.468	3.610	0.000
H17	-0.026	3.100	0.882
H18	-0.026	3.100	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5003	2.5377	3.1249	4.6249	5.5875	1.0913	1.0957	1.0957	2.2008	3.4979	3.1040	3.1040	5.0048	5.0048	6.6055	5.6127	5.6127
C2	1.5003		1.3434	2.5483	3.8294	5.0875	2.1689	2.1527	2.1527	1.0901	2.0891	2.8783	2.8783	4.0533	4.0533	5.9805	5.2908	5.2908
C3	2.5377	1.3434		1.5122	2.5412	3.9063	2.7167	3.2530	3.2530	2.0934	1.0899	2.1585	2.1585	2.7615	2.7615	4.7214	4.2268	4.2268
C4	3.1249	2.5483	1.5122		1.5259	2.5516	2.7237	3.8804	3.8804	3.5124	2.2160	1.1002	1.1002	2.1470	2.1470	3.5067	2.8172	2.8172
C5	4.6249	3.8294	2.5412	1.5259		1.5271	4.2420	5.3514	5.3514	4.6262	2.6297	2.1470	2.1470	1.0968	1.0968	2.1864	2.1736	2.1736
C6	5.5875	5.0875	3.9063	2.5516	1.5271		4.9502	6.2949	6.2949	5.9933	4.1441	2.7594	2.7594	2.1595	2.1595	1.0942	1.0940	1.0940
H7	1.0913	2.1689	2.7167	2.7237	4.2420	4.9502		1.7644	1.7644	3.1102	3.7949	2.5189	2.5189	4.7498	4.7498	6.0184	4.8824	4.8824
H8	1.0957	2.1527	3.2530	3.8804	5.3514	6.2949	1.7644		1.7570	2.5624	4.1306	4.0206	3.6196	5.5728	5.8429	7.3097	6.1729	6.4192
H9	1.0957	2.1527	3.2530	3.8804	5.3514	6.2949	1.7644	1.7570		2.5624	4.1306	3.6196	4.0206	5.8429	5.5728	7.3097	6.4192	6.1729
H10	2.2008	1.0901	2.0934	3.5124	4.6262	5.9933	3.1102	2.5624	2.5624		2.3710	3.8888	3.8888	4.7126	4.7126	6.8109	6.2472	6.2472
H11	3.4979	2.0891	1.0899	2.2160	2.6297	4.1441	3.7949	4.1306	4.1306	2.3710		2.9542	2.9542	2.5813	2.5813	4.7549	4.6002	4.6002
H12	3.1040	2.8783	2.1585	1.1002	2.1470	2.7594	2.5189	4.0206	3.6196	3.8888	2.9542		1.7437	3.0502	2.4988	3.7682	3.1165	2.5758
H13	3.1040	2.8783	2.1585	1.1002	2.1470	2.7594	2.5189	3.6196	4.0206	3.8888	2.9542	1.7437		2.4988	3.0502	3.7682	2.5758	3.1165
H14	5.0048	4.0533	2.7615	2.1470	1.0968	2.1595	4.7498	5.5728	5.8429	4.7126	2.5813	3.0502	2.4988		1.7549	2.5118	2.5213	3.0748
H15	5.0048	4.0533	2.7615	2.1470	1.0968	2.1595	4.7498	5.8429	5.5728	4.7126	2.5813	2.4988	3.0502	1.7549		2.5118	3.0748	2.5213
H16	6.6055	5.9805	4.7214	3.5067	2.1864	1.0942	6.0184	7.3097	7.3097	6.8109	4.7549	3.7682	3.7682	2.5118	2.5118		1.7655	1.7655
H17	5.6127	5.2908	4.2268	2.8172	2.1736	1.0940	4.8824	6.1729	6.4192	6.2472	4.6002	3.1165	2.5758	2.5213	3.0748	1.7655		1.7650
H18	5.6127	5.2908	4.2268	2.8172	2.1736	1.0940	4.8824	6.4192	6.1729	6.2472	4.6002	2.5758	3.1165	3.0748	2.5213	1.7655	1.7650

picture of (Z)-hex-2-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.260	C1	C2	H10	115.425
C2	C1	H7	112.677	C2	C1	H8	111.080
C2	C1	H9	111.080	C2	C3	C4	126.246
C2	C3	H11	117.930	C3	C2	H10	118.315
C3	C4	C5	113.532	C3	C4	H12	110.442
C3	C4	H13	110.442	C4	C3	H11	115.824
C4	C5	C6	113.390	C4	C5	H14	108.786
C4	C5	H15	108.786	C5	C4	H12	108.602
C5	C4	H13	108.602	C5	C6	H16	111.985
C5	C6	H17	110.974	C5	C6	H18	110.974
C6	C5	H14	109.683	C6	C5	H15	109.683
H7	C1	H8	107.562	H7	C1	H9	107.562
H8	C1	H9	106.597	H12	C4	H13	104.833
H14	C5	H16	93.896	H16	C6	H17	107.580
H16	C6	H18	107.580	H17	C6	H18	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-234.955217
Energy at 298.15K	-234.967496
HF Energy	-234.175697
Nuclear repulsion energy	230.446395

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3033	46.00
2	A	3204	3022	10.88
3	A	3191	3009	29.98
4	A	3189	3007	46.44
5	A	3183	3002	4.56
6	A	3167	2986	18.04
7	A	3157	2977	21.38
8	A	3140	2961	2.15
9	A	3101	2924	38.78
10	A	3099	2923	22.63
11	A	3099	2922	13.20
12	A	3084	2908	14.89
13	A	1752	1652	0.97
14	A	1572	1483	6.33
15	A	1564	1475	7.30
16	A	1562	1473	5.15
17	A	1556	1467	0.20
18	A	1548	1459	5.20
19	A	1545	1457	0.58
20	A	1484	1399	6.86
21	A	1470	1386	2.67
22	A	1457	1374	4.43
23	A	1424	1343	0.27
24	A	1364	1286	0.04
25	A	1334	1258	0.64
26	A	1331	1256	2.55
27	A	1297	1223	0.14
28	A	1205	1136	1.02
29	A	1151	1086	1.62
30	A	1101	1038	1.85
31	A	1097	1035	0.17
32	A	1096	1033	0.67
33	A	1039	980	5.06
34	A	995	938	0.21
35	A	947	893	2.68
36	A	929	876	5.56
37	A	898	847	3.43
38	A	766	722	1.91
39	A	732	690	32.20
40	A	576	543	7.09
41	A	477	450	0.83
42	A	371	350	0.02
43	A	300	283	0.04
44	A	254	239	0.00
45	A	203	192	0.01
46	A	114	107	0.26
47	A	94	89	0.00
48	A	41	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37236.0 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35113.5 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 MP2/6-31G*

A	B	C
0.27392	0.05062	0.04652

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.475	0.945	-0.076
C2	1.993	-0.474	-0.140
C3	0.762	-0.935	0.136
C4	-0.440	-0.144	0.560
C5	-1.580	-0.247	-0.456
C6	-2.827	0.508	-0.010
H7	1.689	1.642	0.219
H8	3.298	1.041	0.641
H9	2.862	1.265	-1.049
H10	2.745	-1.201	-0.446
H11	0.590	-2.007	0.029
H12	-0.186	0.911	0.708
H13	-0.798	-0.518	1.530
H14	-1.233	0.142	-1.421
H15	-1.825	-1.304	-0.617
H16	-3.629	0.422	-0.749
H17	-3.202	0.115	0.941
H18	-2.611	1.571	0.131

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4995	2.5519	3.1758	4.2441	5.3206	1.0914	1.0956	1.0955	2.1943	3.5039	2.7748	3.9277	4.0250	4.8829	6.1631	5.8264	5.1283
C2	1.4995		1.3435	2.5530	3.5946	4.9208	2.1676	2.1464	2.1459	1.0900	2.0853	2.7181	3.2524	3.5247	3.9365	5.7254	5.3385	5.0447
C3	2.5519	1.3435		1.4994	2.5119	3.8706	2.7397	3.2540	3.2643	2.0840	1.0912	2.1524	2.1323	2.7496	2.7197	4.6801	4.1781	4.2015
C4	3.1758	2.5530	1.4994		1.5310	2.5392	2.7996	3.9217	3.9341	3.5032	2.1935	1.0952	1.0993	2.1521	2.1565	3.4933	2.7999	2.7996
C5	4.2441	3.5946	2.5119	1.5310		1.5244	3.8361	5.1634	4.7301	4.4294	2.8356	2.1544	2.1518	1.0962	1.0970	2.1749	2.1706	2.1708
C6	5.3206	4.9208	3.8706	2.5392	1.5244		4.6622	6.1824	5.8329	5.8446	4.2423	2.7661	2.7457	2.1604	2.1579	1.0939	1.0945	1.0945
H7	1.0914	2.1676	2.7397	2.7996	3.8361	4.6622		1.7684	1.7687	3.1051	3.8156	2.0714	3.5446	3.6713	4.6617	5.5414	5.1742	4.3012
H8	1.0956	2.1464	3.2540	3.9217	5.1634	6.1824	1.7684		1.7602	2.5522	4.1227	3.4873	4.4711	5.0581	5.7730	7.0918	6.5719	5.9541
H9	1.0955	2.1459	3.2643	3.9341	4.7301	5.8329	1.7687	1.7602		2.5416	4.1269	3.5367	4.8190	4.2622	5.3627	6.5524	6.4848	5.6069
H10	2.1943	1.0900	2.0840	3.5032	4.4294	5.8446	3.1051	2.5522	2.5416		2.3495	3.7931	4.1134	4.3099	4.5745	6.5844	6.2463	6.0582
H11	3.5039	2.0853	1.0912	2.1935	2.8356	4.2423	3.8156	4.1227	4.1269	2.3495		3.0947	2.5285	3.1683	2.5965	4.9296	4.4390	4.8014
H12	2.7748	2.7181	2.1524	1.0952	2.1544	2.7661	2.0714	3.4873	3.5367	3.7931	3.0947		1.7577	2.4938	3.0579	3.7700	3.1272	2.5780
H13	3.9277	3.2524	2.1323	1.0993	2.1518	2.7457	3.5446	4.4711	4.8190	4.1134	2.5285	1.7577		3.0541	2.5066	3.7537	2.5544	3.0995
H14	4.0250	3.5247	2.7496	2.1521	1.0962	2.1604	3.6713	5.0581	4.2622	4.3099	3.1683	2.4938	3.0541		1.7571	2.5045	3.0748	2.5197
H15	4.8829	3.9365	2.7197	2.1565	1.0970	2.1579	4.6617	5.7730	5.3627	4.5745	2.5965	3.0579	2.5066	1.7571		2.5005	2.5171	3.0733
H16	6.1631	5.7254	4.6801	3.4933	2.1749	1.0939	5.5414	7.0918	6.5524	6.5844	4.9296	3.7700	3.7537	2.5045	2.5005		1.7698	1.7693
H17	5.8264	5.3385	4.1781	2.7999	2.1706	1.0945	5.1742	6.5719	6.4848	6.2463	4.4390	3.1272	2.5544	3.0748	2.5171	1.7698		1.7684
H18	5.1283	5.0447	4.2015	2.7996	2.1708	1.0945	4.3012	5.9541	5.6069	6.0582	4.8014	2.5780	3.0995	2.5197	3.0733	1.7693	1.7684

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.605	C1	C2	H10	114.937
C2	C1	H7	112.616	C2	C1	H8	110.633
C2	C1	H9	110.605	C2	C3	C4	127.713
C2	C3	H11	117.478	C3	C2	H10	117.458
C3	C4	C5	111.969	C3	C4	H12	111.155
C3	C4	H13	109.310	C4	C3	H11	114.799
C4	C5	C6	112.417	C4	C5	H14	108.874
C4	C5	H15	109.173	C5	C4	H12	109.111
C5	C4	H13	108.671	C5	C6	H16	111.270
C5	C6	H17	110.894	C5	C6	H18	110.911
C6	C5	H14	109.981	C6	C5	H15	109.734
H7	C1	H8	107.915	H7	C1	H9	107.951
H8	C1	H9	106.899	H12	C4	H13	106.444
H14	C5	H16	94.096	H16	C6	H17	107.942
H16	C6	H18	107.902	H17	C6	H18	107.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C1)

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 ((Z)-hex-2-ene)

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)