CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.153550
Energy at 298.15K	-235.165905
HF Energy	-234.216643
Nuclear repulsion energy	232.381736

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3015	61.40
2	A	3173	3005	2.52
3	A	3166	2999	47.78
4	A	3147	2981	0.19
5	A	3086	2923	5.08
6	A	3077	2914	2.12
7	A	1721	1630	0.47
8	A	1554	1472	12.32
9	A	1538	1456	4.29
10	A	1535	1454	2.30
11	A	1442	1366	0.00
12	A	1369	1297	0.00
13	A	1323	1253	0.14
14	A	1294	1225	0.19
15	A	1111	1052	1.32
16	A	1095	1037	0.91
17	A	1040	985	0.80
18	A	972	921	0.62
19	A	865	819	1.38
20	A	790	748	0.84
21	A	534	506	0.38
22	A	326	309	0.00
23	A	217	205	0.02
24	A	194	183	0.01
25	A	38	36	0.00
26	B	3173	3005	66.83
27	B	3166	2998	5.92
28	B	3159	2992	6.05
29	B	3135	2969	5.73
30	B	3083	2919	43.27
31	B	3076	2914	58.40
32	B	1543	1462	6.88
33	B	1537	1456	11.89
34	B	1523	1442	2.26
35	B	1458	1380	6.70
36	B	1440	1363	7.56
37	B	1354	1282	3.77
38	B	1316	1246	0.13
39	B	1198	1134	0.15
40	B	1115	1056	8.56
41	B	1072	1015	1.73
42	B	930	881	5.86
43	B	826	782	4.06
44	B	760	720	44.89
45	B	563	533	4.85
46	B	365	346	1.40
47	B	242	230	0.05
48	B	37	35	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36929.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34976.1 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=FULL/6-311G*

A	B	C
0.25446	0.05397	0.05124

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.672	0.909
C2	-0.009	-0.672	0.909
C3	-0.009	1.577	-0.289
C4	0.009	-1.577	-0.289
C5	-1.370	2.261	-0.458
C6	1.370	-2.261	-0.458
H7	0.003	1.177	1.876
H8	-0.003	-1.177	1.876
H9	0.244	1.026	-1.198
H10	-0.244	-1.026	-1.198
H11	0.766	2.343	-0.165
H12	-0.766	-2.343	-0.165
H13	-1.364	2.957	-1.300
H14	-2.151	1.517	-0.631
H15	-1.638	2.822	0.441
H16	1.364	-2.957	-1.300
H17	2.151	-1.517	-0.631
H18	1.638	-2.822	0.441

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3443	1.5013	2.5483	2.5085	3.5100	1.0907	2.0863	2.1491	2.7179	2.1250	3.2926	3.4622	2.7845	2.7484	4.4594	3.4284	3.8835
C2	1.3443		2.5483	1.5013	3.5100	2.5085	2.0863	1.0907	2.7179	2.1491	3.2926	2.1250	4.4594	3.4284	3.8835	3.4622	2.7845	2.7484
C3	1.5013	2.5483		3.1546	1.5322	4.0817	2.2015	3.5027	1.0926	2.7678	1.0961	3.9941	2.1823	2.1703	2.1760	4.8443	3.7897	4.7540
C4	2.5483	1.5013	3.1546		4.0817	1.5322	3.5027	2.2015	2.7678	1.0926	3.9941	1.0961	4.8443	3.7897	4.7540	2.1823	2.1703	2.1760
C5	2.5085	3.5100	1.5322	4.0817		5.2868	2.9165	4.3736	2.1626	3.5525	2.1572	4.6520	1.0932	1.0923	1.0931	5.9504	5.1677	5.9741
C6	3.5100	2.5085	4.0817	1.5322	5.2868		4.3736	2.9165	3.5525	2.1626	4.6520	2.1572	5.9504	5.1677	5.9741	1.0932	1.0923	1.0931
H7	1.0907	2.0863	2.2015	3.5027	2.9165	4.3736		2.3530	3.0868	3.7897	2.4711	4.1400	3.8895	3.3229	2.7311	5.3876	4.2610	4.5520
H8	2.0863	1.0907	3.5027	2.2015	4.3736	2.9165	2.3530		3.7897	3.0868	4.1400	2.4711	5.3876	4.2610	4.5520	3.8895	3.3229	2.7311
H9	2.1491	2.7179	1.0926	2.7678	2.1626	3.5525	3.0868	3.7897		2.1102	1.7524	3.6656	2.5146	2.5103	3.0745	4.1389	3.2296	4.4091
H10	2.7179	2.1491	2.7678	1.0926	3.5525	2.1626	3.7897	3.0868	2.1102		3.6656	1.7524	4.1389	3.2296	4.4091	2.5146	2.5103	3.0745
H11	2.1250	3.2926	1.0961	3.9941	2.1572	4.6520	2.4711	4.1400	1.7524	3.6656		4.9290	2.4905	3.0672	2.5246	5.4526	4.1276	5.2728
H12	3.2926	2.1250	3.9941	1.0961	4.6520	2.1572	4.1400	2.4711	3.6656	1.7524	4.9290		5.4526	4.1276	5.2728	2.4905	3.0672	2.5246
H13	3.4622	4.4594	2.1823	4.8443	1.0932	5.9504	3.8895	5.3876	2.5146	4.1389	2.4905	5.4526		1.7722	1.7682	6.5125	5.7294	6.7410
H14	2.7845	3.4284	2.1703	3.7897	1.0923	5.1677	3.3229	4.2610	2.5103	3.2296	3.0672	4.1276	1.7722		1.7651	5.7294	5.2655	5.8600
H15	2.7484	3.8835	2.1760	4.7540	1.0931	5.9741	2.7311	4.5520	3.0745	4.4091	2.5246	5.2728	1.7682	1.7651		6.7410	5.8600	6.5260
H16	4.4594	3.4622	4.8443	2.1823	5.9504	1.0932	5.3876	3.8895	4.1389	2.5146	5.4526	2.4905	6.5125	5.7294	6.7410		1.7722	1.7682
H17	3.4284	2.7845	3.7897	2.1703	5.1677	1.0923	4.2610	3.3229	3.2296	2.5103	4.1276	3.0672	5.7294	5.2655	5.8600	1.7722		1.7651
H18	3.8835	2.7484	4.7540	2.1760	5.9741	1.0931	4.5520	2.7311	4.4091	3.0745	5.2728	2.5246	6.7410	5.8600	6.5260	1.7682	1.7651

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.062	C1	C2	H8	117.538
C1	C3	C5	111.570	C1	C3	H9	110.909
C1	C3	H11	108.796	C2	C1	C3	127.062
C2	C1	H7	117.538	C2	C4	C6	111.570
C2	C4	H10	110.909	C2	C4	H12	108.796
C3	C1	H7	115.366	C3	C5	H13	111.353
C3	C5	H14	110.449	C3	C5	H15	110.860
C4	C2	H8	115.366	C4	C6	H16	111.353
C4	C6	H17	110.449	C4	C6	H18	110.860
C5	C3	H9	109.824	C5	C3	H11	109.201
C6	C4	H10	109.824	C6	C4	H12	109.201
H9	C3	H11	106.385	H10	C4	H12	106.385
H13	C5	H14	108.358	H13	C5	H15	107.953
H14	C5	H15	107.742	H16	C6	H17	108.358
H16	C6	H18	107.953	H17	C6	H18	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	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-3-ene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)