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	-235.244631
Energy at 298.15K	-235.256993
HF Energy	-234.234259
Nuclear repulsion energy	232.373762

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	3188	3024	51.90
2	A	3173	3010	4.72
3	A	3168	3005	49.74
4	A	3147	2985	0.58
5	A	3086	2928	5.46
6	A	3077	2918	1.89
7	A	1717	1628	0.70
8	A	1528	1449	9.11
9	A	1518	1440	3.21
10	A	1512	1435	0.34
11	A	1422	1349	0.05
12	A	1360	1290	0.09
13	A	1311	1243	0.05
14	A	1279	1213	0.15
15	A	1105	1048	0.70
16	A	1081	1026	0.39
17	A	1037	984	0.49
18	A	980	929	0.57
19	A	863	819	0.97
20	A	788	748	0.50
21	A	530	503	0.26
22	A	326	309	0.02
23	A	218	207	0.01
24	A	192	182	0.01
25	A	40	38	0.00
26	B	3173	3010	68.33
27	B	3167	3004	4.65
28	B	3162	2999	3.38
29	B	3136	2975	5.93
30	B	3083	2924	42.31
31	B	3076	2918	56.90
32	B	1522	1444	4.02
33	B	1517	1439	8.81
34	B	1496	1419	1.28
35	B	1442	1368	3.10
36	B	1422	1349	5.30
37	B	1341	1272	6.73
38	B	1304	1237	0.16
39	B	1190	1129	0.11
40	B	1109	1052	6.99
41	B	1069	1014	1.64
42	B	926	879	5.10
43	B	822	780	2.98
44	B	758	719	38.33
45	B	561	532	4.02
46	B	361	342	1.08
47	B	245	233	0.05
48	B	37	36	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36782.7 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 34892.1 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
0.25578	0.05391	0.05116

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	0.908
C2	-0.009	-0.672	0.908
C3	-0.009	1.573	-0.293
C4	0.009	-1.573	-0.293
C5	-1.365	2.269	-0.454
C6	1.365	-2.269	-0.454
H7	0.003	1.178	1.874
H8	-0.003	-1.178	1.874
H9	0.229	1.014	-1.202
H10	-0.229	-1.014	-1.202
H11	0.774	2.332	-0.177
H12	-0.774	-2.332	-0.177
H13	-1.359	2.962	-1.300
H14	-2.154	1.530	-0.616
H15	-1.618	2.835	0.448
H16	1.359	-2.962	-1.300
H17	2.154	-1.530	-0.616
H18	1.618	-2.835	0.448

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3444	1.5014	2.5461	2.5090	3.5137	1.0903	2.0868	2.1485	2.7111	2.1253	3.2886	3.4630	2.7821	2.7454	4.4617	3.4315	3.8859
C2	1.3444		2.5461	1.5014	3.5137	2.5090	2.0868	1.0903	2.7111	2.1485	3.2886	2.1253	4.4617	3.4315	3.8859	3.4630	2.7821	2.7454
C3	1.5014	2.5461		3.1461	1.5330	4.0841	2.2028	3.5016	1.0933	2.7507	1.0965	3.9808	2.1831	2.1698	2.1748	4.8429	3.7967	4.7569
C4	2.5461	1.5014	3.1461		4.0841	1.5330	3.5016	2.2028	2.7507	1.0933	3.9808	1.0965	4.8429	3.7967	4.7569	2.1831	2.1698	2.1748
C5	2.5090	3.5137	1.5330	4.0841		5.2970	2.9124	4.3769	2.1626	3.5541	2.1578	4.6475	1.0939	1.0934	1.0940	5.9588	5.1819	5.9807
C6	3.5137	2.5090	4.0841	1.5330	5.2970		4.3769	2.9124	3.5541	2.1626	4.6475	2.1578	5.9588	5.1819	5.9807	1.0939	1.0934	1.0940
H7	1.0903	2.0868	2.2028	3.5016	2.9124	4.3769		2.3551	3.0884	3.7837	2.4768	4.1384	3.8878	3.3133	2.7215	5.3901	4.2619	4.5546
H8	2.0868	1.0903	3.5016	2.2028	4.3769	2.9124	2.3551		3.7837	3.0884	4.1384	2.4768	5.3901	4.2619	4.5546	3.8878	3.3133	2.7215
H9	2.1485	2.7111	1.0933	2.7507	2.1626	3.5541	3.0884	3.7837		2.0787	1.7562	3.6400	2.5150	2.5076	3.0738	4.1347	3.2440	4.4121
H10	2.7111	2.1485	2.7507	1.0933	3.5541	2.1626	3.7837	3.0884	2.0787		3.6400	1.7562	4.1347	3.2440	4.4121	2.5150	2.5076	3.0738
H11	2.1253	3.2886	1.0965	3.9808	2.1578	4.6475	2.4768	4.1384	1.7562	3.6400		4.9139	2.4913	3.0674	2.5225	5.4435	4.1249	5.2728
H12	3.2886	2.1253	3.9808	1.0965	4.6475	2.1578	4.1384	2.4768	3.6400	1.7562	4.9139		5.4435	4.1249	5.2728	2.4913	3.0674	2.5225
H13	3.4630	4.4617	2.1831	4.8429	1.0939	5.9588	3.8878	5.3901	2.5150	4.1347	2.4913	5.4435		1.7752	1.7720	6.5178	5.7438	6.7472
H14	2.7821	3.4315	2.1698	3.7967	1.0934	5.1819	3.3133	4.2619	2.5076	3.2440	3.0674	4.1249	1.7752		1.7674	5.7438	5.2849	5.8667
H15	2.7454	3.8859	2.1748	4.7569	1.0940	5.9807	2.7215	4.5546	3.0738	4.4121	2.5225	5.2728	1.7720	1.7674		6.7472	5.8667	6.5285
H16	4.4617	3.4630	4.8429	2.1831	5.9588	1.0939	5.3901	3.8878	4.1347	2.5150	5.4435	2.4913	6.5178	5.7438	6.7472		1.7752	1.7720
H17	3.4315	2.7821	3.7967	2.1698	5.1819	1.0934	4.2619	3.3133	3.2440	2.5076	4.1249	3.0674	5.7438	5.2849	5.8667	1.7752		1.7674
H18	3.8859	2.7454	4.7569	2.1748	5.9807	1.0940	4.5546	2.7215	4.4121	3.0738	5.2728	2.5225	6.7472	5.8667	6.5285	1.7720	1.7674

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	126.858	C1	C2	H8	117.609
C1	C3	C5	111.549	C1	C3	H9	110.818
C1	C3	H11	108.793	C2	C1	C3	126.858
C2	C1	H7	117.609	C2	C4	C6	111.549
C2	C4	H10	110.818	C2	C4	H12	108.793
C3	C1	H7	115.498	C3	C5	H13	111.317
C3	C5	H14	110.293	C3	C5	H15	110.643
C4	C2	H8	115.498	C4	C6	H16	111.317
C4	C6	H17	110.293	C4	C6	H18	110.643
C5	C3	H9	109.729	C5	C3	H11	109.165
C6	C4	H10	109.729	C6	C4	H12	109.165
H9	C3	H11	106.647	H10	C4	H12	106.647
H13	C5	H14	108.507	H13	C5	H15	108.174
H14	C5	H15	107.798	H16	C6	H17	108.507
H16	C6	H18	108.174	H17	C6	H18	107.798

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)