CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.176972
Energy at 298.15K	-235.189342
HF Energy	-234.206066
Nuclear repulsion energy	232.053937

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3031	42.43
2	A	3203	3025	0.04
3	A	3197	3019	31.73
4	A	3172	2996	1.69
5	A	3105	2933	2.95
6	A	3103	2931	2.59
7	A	1725	1629	0.55
8	A	1539	1454	7.92
9	A	1528	1443	3.37
10	A	1522	1438	0.05
11	A	1425	1346	0.14
12	A	1354	1279	0.17
13	A	1317	1244	0.04
14	A	1283	1212	0.10
15	A	1103	1042	0.99
16	A	1081	1021	0.88
17	A	1038	980	0.23
18	A	1014	957	0.78
19	A	861	814	1.55
20	A	787	743	0.62
21	A	528	499	0.41
22	A	324	306	0.01
23	A	217	205	0.00
24	A	195	184	0.03
25	A	42	40	0.01
26	B	3203	3026	42.83
27	B	3196	3019	1.66
28	B	3185	3008	3.47
29	B	3161	2985	5.98
30	B	3103	2931	50.07
31	B	3101	2929	21.72
32	B	1535	1450	2.43
33	B	1528	1443	7.50
34	B	1505	1421	1.11
35	B	1448	1368	3.76
36	B	1423	1344	2.78
37	B	1338	1263	8.44
38	B	1302	1230	0.15
39	B	1189	1123	0.16
40	B	1110	1048	6.24
41	B	1066	1006	2.12
42	B	926	874	6.25
43	B	819	774	3.78
44	B	774	731	27.54
45	B	562	531	5.20
46	B	359	340	0.83
47	B	247	233	0.03
48	B	43	41	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36997.4 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34944.0 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(2df,p)

A	B	C
0.27082	0.05243	0.04997

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.670	0.876
C2	-0.008	-0.670	0.876
C3	-0.008	1.581	-0.314
C4	0.008	-1.581	-0.314
C5	-1.333	2.346	-0.410
C6	1.333	-2.346	-0.410
H7	0.003	1.173	1.840
H8	-0.003	-1.173	1.840
H9	0.165	1.026	-1.237
H10	-0.165	-1.026	-1.237
H11	0.812	2.300	-0.225
H12	-0.812	-2.300	-0.225
H13	-1.329	3.046	-1.247
H14	-2.165	1.653	-0.545
H15	-1.520	2.915	0.504
H16	1.329	-3.046	-1.247
H17	2.165	-1.653	-0.545
H18	1.520	-2.915	0.504

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3401	1.4992	2.5467	2.5024	3.5361	1.0880	2.0805	2.1488	2.7153	2.1252	3.2725	3.4555	2.7769	2.7407	4.4787	3.4741	3.9079
C2	1.3401		2.5467	1.4992	3.5361	2.5024	2.0805	1.0880	2.7153	2.1488	3.2725	2.1252	4.4787	3.4741	3.9079	3.4555	2.7769	2.7407
C3	1.4992	2.5467		3.1629	1.5326	4.1514	2.1931	3.4974	1.0912	2.7705	1.0948	3.9653	2.1813	2.1704	2.1748	4.9062	3.9041	4.8185
C4	2.5467	1.4992	3.1629		4.1514	1.5326	3.4974	2.1931	2.7705	1.0912	3.9653	1.0948	4.9062	3.9041	4.8185	2.1813	2.1704	2.1748
C5	2.5024	3.5361	1.5326	4.1514		5.3968	2.8676	4.3840	2.1615	3.6635	2.1540	4.6792	1.0915	1.0910	1.0918	6.0713	5.3154	6.0536
C6	3.5361	2.5024	4.1514	1.5326	5.3968		4.3840	2.8676	3.6635	2.1615	4.6792	2.1540	6.0713	5.3154	6.0536	1.0915	1.0910	1.0918
H7	1.0880	2.0805	2.1931	3.4974	2.8676	4.3840		2.3466	3.0857	3.7866	2.4883	4.1227	3.8487	3.2591	2.6714	5.3939	4.2846	4.5606
H8	2.0805	1.0880	3.4974	2.1931	4.3840	2.8676	2.3466		3.7866	3.0857	4.1227	2.4883	5.3939	4.2846	4.5606	3.8487	3.2591	2.6714
H9	2.1488	2.7153	1.0912	2.7705	2.1615	3.6635	3.0857	3.7866		2.0784	1.7517	3.6119	2.5122	2.5105	3.0717	4.2351	3.4147	4.5161
H10	2.7153	2.1488	2.7705	1.0912	3.6635	2.1615	3.7866	3.0857	2.0784		3.6119	1.7517	4.2351	3.4147	4.5161	2.5122	2.5105	3.0717
H11	2.1252	3.2725	1.0948	3.9653	2.1540	4.6792	2.4883	4.1227	1.7517	3.6119		4.8793	2.4869	3.0639	2.5190	5.4677	4.1911	5.3130
H12	3.2725	2.1252	3.9653	1.0948	4.6792	2.1540	4.1227	2.4883	3.6119	1.7517	4.8793		5.4677	4.1911	5.3130	2.4869	3.0639	2.5190
H13	3.4555	4.4787	2.1813	4.9062	1.0915	6.0713	3.8487	5.3939	2.5122	4.2351	2.4869	5.4677		1.7698	1.7659	6.6464	5.8978	6.8342
H14	2.7769	3.4741	2.1704	3.9041	1.0910	5.3154	3.2591	4.2846	2.5105	3.4147	3.0639	4.1911	1.7698		1.7628	5.8978	5.4487	5.9619
H15	2.7407	3.9079	2.1748	4.8185	1.0918	6.0536	2.6714	4.5606	3.0717	4.5161	2.5190	5.3130	1.7659	1.7628		6.8342	5.9619	6.5739
H16	4.4787	3.4555	4.9062	2.1813	6.0713	1.0915	5.3939	3.8487	4.2351	2.5122	5.4677	2.4869	6.6464	5.8978	6.8342		1.7698	1.7659
H17	3.4741	2.7769	3.9041	2.1704	5.3154	1.0910	4.2846	3.2591	3.4147	2.5105	4.1911	3.0639	5.8978	5.4487	5.9619	1.7698		1.7628
H18	3.9079	2.7407	4.8185	2.1748	6.0536	1.0918	4.5606	2.6714	4.5161	3.0717	5.3130	2.5190	6.8342	5.9619	6.5739	1.7659	1.7628

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	127.427	C1	C2	H8	117.548
C1	C3	C5	111.244	C1	C3	H9	111.124
C1	C3	H11	109.026	C2	C1	C3	127.427
C2	C1	H7	117.548	C2	C4	C6	111.244
C2	C4	H10	111.124	C2	C4	H12	109.026
C3	C1	H7	114.995	C3	C5	H13	111.347
C3	C5	H14	110.501	C3	C5	H15	110.809
C4	C2	H8	114.995	C4	C6	H16	111.347
C4	C6	H17	110.501	C4	C6	H18	110.809
C5	C3	H9	109.791	C5	C3	H11	108.997
C6	C4	H10	109.791	C6	C4	H12	108.997
H9	C3	H11	106.521	H10	C4	H12	106.521
H13	C5	H14	108.368	H13	C5	H15	107.967
H14	C5	H15	107.722	H16	C6	H17	108.368
H16	C6	H18	107.967	H17	C6	H18	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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