CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G*

	hartrees
Energy at 0K	-235.540367
Energy at 298.15K	-235.552746
HF Energy	-235.274292
Nuclear repulsion energy	230.523741

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 B2PLYP=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3015	61.97
2	A	3160	2996	1.06
3	A	3153	2991	72.51
4	A	3131	2969	1.57
5	A	3079	2920	0.43
6	A	3062	2904	5.01
7	A	1748	1658	0.46
8	A	1560	1479	7.49
9	A	1549	1469	3.12
10	A	1541	1461	0.08
11	A	1456	1381	0.16
12	A	1385	1313	0.46
13	A	1335	1266	0.01
14	A	1306	1239	0.27
15	A	1114	1057	0.65
16	A	1099	1042	1.04
17	A	1038	984	0.09
18	A	1012	960	0.91
19	A	863	819	1.36
20	A	796	755	0.57
21	A	518	492	0.31
22	A	314	298	0.00
23	A	212	201	0.00
24	A	200	189	0.03
25	A	56	53	0.01
26	B	3160	2997	83.47
27	B	3155	2993	2.68
28	B	3150	2987	2.23
29	B	3117	2956	8.54
30	B	3079	2920	66.80
31	B	3061	2903	50.48
32	B	1556	1476	2.18
33	B	1549	1469	7.09
34	B	1530	1451	0.91
35	B	1475	1399	3.56
36	B	1454	1379	1.71
37	B	1364	1294	14.82
38	B	1318	1250	0.23
39	B	1204	1142	0.25
40	B	1122	1064	5.75
41	B	1058	1004	3.05
42	B	931	883	6.30
43	B	828	786	4.30
44	B	768	728	27.76
45	B	571	542	5.80
46	B	365	347	0.82
47	B	245	233	0.03
48	B	50	47	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36986.3 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 35077.8 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 B2PLYP=FULL/6-31G*

A	B	C
0.28958	0.05009	0.04779

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

Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.670	0.848
C2	-0.006	-0.670	0.848
C3	-0.006	1.597	-0.336
C4	0.006	-1.597	-0.336
C5	-1.264	2.475	-0.368
C6	1.264	-2.475	-0.368
H7	0.003	1.171	1.815
H8	-0.003	-1.171	1.815
H9	0.075	1.038	-1.272
H10	-0.075	-1.038	-1.272
H11	0.878	2.247	-0.287
H12	-0.878	-2.247	-0.287
H13	-1.235	3.177	-1.207
H14	-2.163	1.861	-0.467
H15	-1.360	3.058	0.553
H16	1.235	-3.177	-1.207
H17	2.163	-1.861	-0.467
H18	1.360	-3.058	0.553

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	1.5033	2.5576	2.5199	3.5994	1.0900	2.0803	2.1521	2.7233	2.1298	3.2526	3.4704	2.8021	2.7669	4.5310	3.5763	3.9776
C2	1.3401		2.5576	1.5033	3.5994	2.5199	2.0803	1.0900	2.7233	2.1521	3.2526	2.1298	4.5310	3.5763	3.9776	3.4704	2.8021	2.7669
C3	1.5033	2.5576		3.1948	1.5348	4.2664	2.1928	3.5061	1.0933	2.7980	1.0978	3.9427	2.1827	2.1775	2.1812	5.0091	4.0846	4.9327
C4	2.5576	1.5033	3.1948		4.2664	1.5348	3.5061	2.1928	2.7980	1.0933	3.9427	1.0978	5.0091	4.0846	4.9327	2.1827	2.1775	2.1812
C5	2.5199	3.5994	1.5348	4.2664		5.5592	2.8414	4.4337	2.1621	3.8181	2.1555	4.7393	1.0939	1.0934	1.0943	6.2367	5.5284	6.1933
C6	3.5994	2.5199	4.2664	1.5348	5.5592		4.4337	2.8414	3.8181	2.1621	4.7393	2.1555	6.2367	5.5284	6.1933	1.0939	1.0934	1.0943
H7	1.0900	2.0803	2.1928	3.5061	2.8414	4.4337		2.3427	3.0908	3.7973	2.5187	4.1090	3.8325	3.2215	2.6479	5.4368	4.3673	4.6179
H8	2.0803	1.0900	3.5061	2.1928	4.4337	2.8414	2.3427		3.7973	3.0908	4.1090	2.5187	5.4368	4.3673	4.6179	3.8325	3.2215	2.6479
H9	2.1521	2.7233	1.0933	2.7980	2.1621	3.8181	3.0908	3.7973		2.0822	1.7536	3.5599	2.5084	2.5165	3.0771	4.3724	3.6627	4.6653
H10	2.7233	2.1521	2.7980	1.0933	3.8181	2.1621	3.7973	3.0908	2.0822		3.5599	1.7536	4.3724	3.6627	4.6653	2.5084	2.5165	3.0771
H11	2.1298	3.2526	1.0978	3.9427	2.1555	4.7393	2.5187	4.1090	1.7536	3.5599		4.8253	2.4843	3.0706	2.5240	5.5132	4.3087	5.3935
H12	3.2526	2.1298	3.9427	1.0978	4.7393	2.1555	4.1090	2.5187	3.5599	1.7536	4.8253		5.5132	4.3087	5.3935	2.4843	3.0706	2.5240
H13	3.4704	4.5310	2.1827	5.0091	1.0939	6.2367	3.8325	5.4368	2.5084	4.3724	2.4843	5.5132		1.7721	1.7686	6.8166	6.1216	6.9791
H14	2.8021	3.5763	2.1775	4.0846	1.0934	5.5284	3.2215	4.3673	2.5165	3.6627	3.0706	4.3087	1.7721		1.7663	6.1216	5.7073	6.1364
H15	2.7669	3.9776	2.1812	4.9327	1.0943	6.1933	2.6479	4.6179	3.0771	4.6653	2.5240	5.3935	1.7686	1.7663		6.9791	6.1364	6.6941
H16	4.5310	3.4704	5.0091	2.1827	6.2367	1.0939	5.4368	3.8325	4.3724	2.5084	5.5132	2.4843	6.8166	6.1216	6.9791		1.7721	1.7686
H17	3.5763	2.8021	4.0846	2.1775	5.5284	1.0934	4.3673	3.2215	3.6627	2.5165	4.3087	3.0706	6.1216	5.7073	6.1364	1.7721		1.7663
H18	3.9776	2.7669	4.9327	2.1812	6.1933	1.0943	4.6179	2.6479	4.6653	3.0771	5.3935	2.5240	6.9791	6.1364	6.6941	1.7686	1.7663

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	128.083	C1	C2	H8	117.380
C1	C3	C5	112.078	C1	C3	H9	110.970
C1	C3	H11	108.927	C2	C1	C3	128.083
C2	C1	H7	117.380	C2	C4	C6	112.078
C2	C4	H10	110.970	C2	C4	H12	108.927
C3	C1	H7	114.525	C3	C5	H13	111.156
C3	C5	H14	110.773	C3	C5	H15	111.014
C4	C2	H8	114.525	C4	C6	H16	111.156
C4	C6	H17	110.773	C4	C6	H18	111.014
C5	C3	H9	109.566	C5	C3	H11	108.787
C6	C4	H10	109.566	C6	C4	H12	108.787
H9	C3	H11	106.323	H10	C4	H12	106.323
H13	C5	H14	108.230	H13	C5	H15	107.844
H14	C5	H15	107.685	H16	C6	H17	108.230
H16	C6	H18	107.844	H17	C6	H18	107.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-31G*

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: B2PLYP=FULL/6-31G*

States and conformations

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