CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-40.696667
Energy at 298.15K	-40.708936
HF Energy	-39.905870
Nuclear repulsion energy	130.898065

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3029	65.30
2	A	3165	3015	10.33
3	A	3156	3007	56.38
4	A	3139	2990	0.15
5	A	3080	2934	6.81
6	A	3059	2915	4.44
7	A	1690	1610	0.94
8	A	1556	1483	7.30
9	A	1534	1461	2.20
10	A	1531	1458	3.58
11	A	1439	1371	0.01
12	A	1367	1302	0.10
13	A	1309	1247	0.13
14	A	1279	1219	0.26
15	A	1102	1050	1.10
16	A	1083	1032	0.10
17	A	1025	976	0.85
18	A	942	897	0.67
19	A	854	813	0.75
20	A	778	742	0.62
21	A	531	506	0.33
22	A	327	312	0.02
23	A	216	206	0.02
24	A	186	177	0.00
25	A	42	40	0.00
26	B	3164	3015	84.95
27	B	3156	3007	12.94
28	B	3153	3004	6.90
29	B	3128	2980	8.46
30	B	3075	2929	49.94
31	B	3059	2914	69.62
32	B	1539	1467	6.80
33	B	1532	1460	9.32
34	B	1520	1448	1.27
35	B	1446	1377	6.28
36	B	1435	1367	3.66
37	B	1350	1286	6.34
38	B	1306	1245	0.61
39	B	1192	1136	0.21
40	B	1106	1054	9.64
41	B	1062	1011	1.16
42	B	917	874	4.61
43	B	814	776	2.82
44	B	749	714	50.51
45	B	555	529	3.85
46	B	355	338	1.36
47	B	239	227	0.05
48	B	30	28	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36723.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 34990.1 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/CEP-121G*

A	B	C
0.22971	0.05651	0.05319

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	0.677	0.966
C2	-0.011	-0.677	0.966
C3	-0.011	1.568	-0.257
C4	0.011	-1.568	-0.257
C5	-1.425	2.125	-0.529
C6	1.425	-2.125	-0.529
H7	0.002	1.188	1.932
H8	-0.002	-1.188	1.932
H9	0.347	1.023	-1.137
H10	-0.347	-1.023	-1.137
H11	0.683	2.404	-0.099
H12	-0.683	-2.404	-0.099
H13	-1.425	2.807	-1.387
H14	-2.122	1.305	-0.735
H15	-1.799	2.672	0.345
H16	1.425	-2.807	-1.387
H17	2.122	-1.305	-0.735
H18	1.799	-2.672	0.345

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3549	1.5134	2.5570	2.5283	3.4769	1.0923	2.1003	2.1577	2.7279	2.1371	3.3330	3.4832	2.7987	2.7635	4.4359	3.3583	3.8471
C2	1.3549		2.5570	1.5134	3.4769	2.5283	2.1003	1.0923	2.7279	2.1577	3.3330	2.1371	4.4359	3.3583	3.8471	3.4832	2.7987	2.7635
C3	1.5134	2.5570		3.1360	1.5445	3.9716	2.2221	3.5194	1.0951	2.7564	1.0978	4.0313	2.1935	2.1802	2.1858	4.7409	3.6093	4.6488
C4	2.5570	1.5134	3.1360		3.9716	1.5445	3.5194	2.2221	2.7564	1.0951	4.0313	1.0978	4.7409	3.6093	4.6488	2.1935	2.1802	2.1858
C5	2.5283	3.4769	1.5445	3.9716		5.1176	2.9950	4.3651	2.1741	3.3824	2.1702	4.6091	1.0962	1.0952	1.0958	5.7607	4.9384	5.8451
C6	3.4769	2.5283	3.9716	1.5445	5.1176		4.3651	2.9950	3.3824	2.1741	4.6091	2.1702	5.7607	4.9384	5.8451	1.0962	1.0952	1.0958
H7	1.0923	2.1003	2.2221	3.5194	2.9950	4.3651		2.3754	3.0927	3.7981	2.4633	4.1824	3.9588	3.4108	2.8220	5.3848	4.2209	4.5435
H8	2.1003	1.0923	3.5194	2.2221	4.3651	2.9950	2.3754		3.7981	3.0927	4.1824	2.4633	5.3848	4.2209	4.5435	3.9588	3.4108	2.8220
H9	2.1577	2.7279	1.0951	2.7564	2.1741	3.3824	3.0927	3.7981		2.1597	1.7602	3.7254	2.5271	2.5170	3.0852	3.9863	2.9544	4.2369
H10	2.7279	2.1577	2.7564	1.0951	3.3824	2.1741	3.7981	3.0927	2.1597		3.7254	1.7602	3.9863	2.9544	4.2369	2.5271	2.5170	3.0852
H11	2.1371	3.3330	1.0978	4.0313	2.1702	4.6091	2.4633	4.1824	1.7602	3.7254		4.9979	2.5033	3.0789	2.5355	5.4184	4.0281	5.2155
H12	3.3330	2.1371	4.0313	1.0978	4.6091	2.1702	4.1824	2.4633	3.7254	1.7602	4.9979		5.4184	4.0281	5.2155	2.5033	3.0789	2.5355
H13	3.4832	4.4359	2.1935	4.7409	1.0962	5.7607	3.9588	5.3848	2.5271	3.9863	2.5033	5.4184		1.7796	1.7764	6.2960	5.4691	6.5883
H14	2.7987	3.3583	2.1802	3.6093	1.0952	4.9384	3.4108	4.2209	2.5170	2.9544	3.0789	4.0281	1.7796		1.7714	5.4691	4.9815	5.6874
H15	2.7635	3.8471	2.1858	4.6488	1.0958	5.8451	2.8220	4.5435	3.0852	4.2369	2.5355	5.2155	1.7764	1.7714		6.5883	5.6874	6.4415
H16	4.4359	3.4832	4.7409	2.1935	5.7607	1.0962	5.3848	3.9588	3.9863	2.5271	5.4184	2.5033	6.2960	5.4691	6.5883		1.7796	1.7764
H17	3.3583	2.7987	3.6093	2.1802	4.9384	1.0952	4.2209	3.4108	2.9544	2.5170	4.0281	3.0789	5.4691	4.9815	5.6874	1.7796		1.7714
H18	3.8471	2.7635	4.6488	2.1858	5.8451	1.0958	4.5435	2.8220	4.2369	3.0852	5.2155	2.5355	6.5883	5.6874	6.4415	1.7764	1.7714

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	126.026	C1	C2	H8	117.841
C1	C3	C5	111.533	C1	C3	H9	110.598
C1	C3	H11	108.814	C2	C1	C3	126.026
C2	C1	H7	117.841	C2	C4	C6	111.533
C2	C4	H10	110.598	C2	C4	H12	108.814
C3	C1	H7	116.085	C3	C5	H13	111.190
C3	C5	H14	110.195	C3	C5	H15	110.602
C4	C2	H8	116.085	C4	C6	H16	111.190
C4	C6	H17	110.195	C4	C6	H18	110.602
C5	C3	H9	109.732	C5	C3	H11	109.262
C6	C4	H10	109.732	C6	C4	H12	109.262
H9	C3	H11	106.771	H10	C4	H12	106.771
H13	C5	H14	108.595	H13	C5	H15	108.270
H14	C5	H15	107.892	H16	C6	H17	108.595
H16	C6	H18	108.270	H17	C6	H18	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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