CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-233.427826
Energy at 298.15K	-233.440229
HF Energy	-232.879781
Nuclear repulsion energy	230.340297

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3018	61.89
2	A	3164	3010	1.23
3	A	3156	3002	37.56
4	A	3138	2985	0.01
5	A	3085	2935	4.52
6	A	3082	2932	1.00
7	A	1693	1610	0.03
8	A	1606	1528	8.62
9	A	1602	1524	3.59
10	A	1594	1517	0.76
11	A	1488	1415	0.02
12	A	1402	1333	0.00
13	A	1359	1293	0.17
14	A	1336	1271	0.30
15	A	1136	1081	1.33
16	A	1126	1071	2.21
17	A	1019	970	0.65
18	A	993	945	0.36
19	A	845	804	1.99
20	A	800	761	0.36
21	A	540	513	0.65
22	A	329	313	0.00
23	A	220	209	0.01
24	A	195	185	0.04
25	A	33	31	0.00
26	B	3165	3011	61.46
27	B	3155	3002	4.40
28	B	3142	2989	8.51
29	B	3124	2972	3.95
30	B	3082	2932	43.04
31	B	3082	2932	32.75
32	B	1604	1526	2.67
33	B	1602	1524	7.53
34	B	1574	1498	2.55
35	B	1497	1424	7.18
36	B	1475	1404	2.19
37	B	1393	1325	3.30
38	B	1355	1289	0.24
39	B	1219	1160	0.13
40	B	1142	1087	9.09
41	B	1020	970	2.44
42	B	925	880	4.39
43	B	844	802	7.56
44	B	775	737	36.09
45	B	572	545	5.54
46	B	375	357	1.35
47	B	248	236	0.03
48	B	37	35	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37258.9 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35444.4 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 MP2/3-21G*

A	B	C
0.25638	0.05240	0.04989

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.673	0.904
C2	-0.012	-0.673	0.904
C3	-0.012	1.591	-0.309
C4	0.012	-1.591	-0.309
C5	-1.386	2.311	-0.435
C6	1.386	-2.311	-0.435
H7	0.006	1.191	1.864
H8	-0.006	-1.191	1.864
H9	0.190	1.025	-1.225
H10	-0.190	-1.025	-1.225
H11	0.782	2.342	-0.208
H12	-0.782	-2.342	-0.208
H13	-1.390	2.998	-1.288
H14	-2.180	1.570	-0.573
H15	-1.601	2.882	0.475
H16	1.390	-2.998	-1.288
H17	2.180	-1.570	-0.573
H18	1.601	-2.882	0.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3468	1.5208	2.5684	2.5355	3.5478	1.0911	2.0974	2.1644	2.7300	2.1482	3.3106	3.4895	2.7912	2.7678	4.4929	3.4521	3.9174
C2	1.3468		2.5684	1.5208	3.5478	2.5355	2.0974	1.0911	2.7300	2.1644	3.3106	2.1482	4.4929	3.4521	3.9174	3.4895	2.7912	2.7678
C3	1.5208	2.5684		3.1816	1.5568	4.1464	2.2095	3.5302	1.0952	2.7767	1.0980	4.0092	2.2002	2.1847	2.1922	4.8974	3.8556	4.8183
C4	2.5684	1.5208	3.1816		4.1464	1.5568	3.5302	2.2095	2.7767	1.0952	4.0092	1.0980	4.8974	3.8556	4.8183	2.2002	2.1847	2.1922
C5	2.5355	3.5478	1.5568	4.1464		5.3894	2.9118	4.4109	2.1821	3.6302	2.1805	4.6978	1.0956	1.0947	1.0955	6.0518	5.2726	6.0590
C6	3.5478	2.5355	4.1464	1.5568	5.3894		4.4109	2.9118	3.6302	2.1821	4.6978	2.1805	6.0518	5.2726	6.0590	1.0956	1.0947	1.0955
H7	1.0911	2.0974	2.2095	3.5302	2.9118	4.4109		2.3826	3.0986	3.8063	2.4939	4.1714	3.8927	3.2961	2.7146	5.4228	4.2770	4.5893
H8	2.0974	1.0911	3.5302	2.2095	4.4109	2.9118	2.3826		3.8063	3.0986	4.1714	2.4939	5.4228	4.2770	4.5893	3.8927	3.2961	2.7146
H9	2.1644	2.7300	1.0952	2.7767	2.1821	3.6302	3.0986	3.8063		2.0841	1.7668	3.6491	2.5293	2.5179	3.0892	4.1987	3.3343	4.4873
H10	2.7300	2.1644	2.7767	1.0952	3.6302	2.1821	3.8063	3.0986	2.0841		3.6491	1.7668	4.1987	3.3343	4.4873	2.5293	2.5179	3.0892
H11	2.1482	3.3106	1.0980	4.0092	2.1805	4.6978	2.4939	4.1714	1.7668	3.6491		4.9392	2.5135	3.0833	2.5368	5.4829	4.1709	5.3316
H12	3.3106	2.1482	4.0092	1.0980	4.6978	2.1805	4.1714	2.4939	3.6491	1.7668	4.9392		5.4829	4.1709	5.3316	2.5135	3.0833	2.5368
H13	3.4895	4.4929	2.2002	4.8974	1.0956	6.0518	3.8927	5.4228	2.5293	4.1987	2.5135	5.4829		1.7819	1.7795	6.6100	5.8422	6.8285
H14	2.7912	3.4521	2.1847	3.8556	1.0947	5.2726	3.2961	4.2770	2.5179	3.3343	3.0833	4.1709	1.7819		1.7760	5.8422	5.3736	5.9340
H15	2.7678	3.9174	2.1922	4.8183	1.0955	6.0590	2.7146	4.5893	3.0892	4.4873	2.5368	5.3316	1.7795	1.7760		6.8285	5.9340	6.5927
H16	4.4929	3.4895	4.8974	2.2002	6.0518	1.0956	5.4228	3.8927	4.1987	2.5293	5.4829	2.5135	6.6100	5.8422	6.8285		1.7819	1.7795
H17	3.4521	2.7912	3.8556	2.1847	5.2726	1.0947	4.2770	3.2961	3.3343	2.5179	4.1709	3.0833	5.8422	5.3736	5.9340	1.7819		1.7760
H18	3.9174	2.7678	4.8183	2.1922	6.0590	1.0955	4.5893	2.7146	4.4873	3.0892	5.3316	2.5368	6.8285	5.9340	6.5927	1.7795	1.7760

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	127.078	C1	C2	H8	118.331
C1	C3	C5	110.939	C1	C3	H9	110.602
C1	C3	H11	109.161	C2	C1	C3	127.078
C2	C1	H7	118.331	C2	C4	C6	110.939
C2	C4	H10	110.602	C2	C4	H12	109.161
C3	C1	H7	114.540	C3	C5	H13	110.900
C3	C5	H14	109.740	C3	C5	H15	110.277
C4	C2	H8	114.540	C4	C6	H16	110.900
C4	C6	H17	109.740	C4	C6	H18	110.277
C5	C3	H9	109.506	C5	C3	H11	109.223
C6	C4	H10	109.506	C6	C4	H12	109.223
H9	C3	H11	107.329	H10	C4	H12	107.329
H13	C5	H14	108.890	H13	C5	H15	108.609
H14	C5	H15	108.369	H16	C6	H17	108.890
H16	C6	H18	108.609	H17	C6	H18	108.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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