CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.591477
Energy at 298.15K	-235.603833
HF Energy	-235.298357
Nuclear repulsion energy	230.468048

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3025	56.33
2	A	3155	3000	8.74
3	A	3150	2996	73.20
4	A	3130	2977	0.43
5	A	3071	2920	0.69
6	A	3061	2911	6.77
7	A	1727	1642	2.18
8	A	1533	1458	10.81
9	A	1525	1450	3.65
10	A	1517	1443	0.01
11	A	1435	1365	0.23
12	A	1367	1300	0.32
13	A	1319	1254	0.07
14	A	1291	1228	0.38
15	A	1104	1050	0.56
16	A	1088	1035	0.73
17	A	1030	980	0.26
18	A	1004	954	0.84
19	A	857	815	0.78
20	A	790	751	0.62
21	A	515	490	0.14
22	A	310	295	0.00
23	A	209	199	0.01
24	A	200	190	0.02
25	A	54	51	0.01
26	B	3158	3004	39.35
27	B	3153	2999	48.54
28	B	3147	2993	1.50
29	B	3117	2964	5.33
30	B	3070	2920	77.97
31	B	3059	2909	48.58
32	B	1530	1455	3.61
33	B	1525	1450	9.64
34	B	1507	1433	1.26
35	B	1459	1387	4.06
36	B	1433	1363	4.09
37	B	1347	1281	11.94
38	B	1302	1238	0.07
39	B	1193	1135	0.16
40	B	1111	1056	7.47
41	B	1051	999	3.05
42	B	923	877	6.79
43	B	822	781	5.34
44	B	759	722	39.80
45	B	568	540	5.01
46	B	363	345	1.17
47	B	242	230	0.06
48	B	48	45	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36751.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 34951.1 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 B2PLYP=FULL/6-31+G**

A	B	C
0.28971	0.05002	0.04768

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.672	0.850
C2	-0.005	-0.672	0.850
C3	-0.005	1.597	-0.335
C4	0.005	-1.597	-0.335
C5	-1.259	2.482	-0.370
C6	1.259	-2.482	-0.370
H7	0.002	1.170	1.817
H8	-0.002	-1.170	1.817
H9	0.074	1.036	-1.268
H10	-0.074	-1.036	-1.268
H11	0.880	2.243	-0.286
H12	-0.880	-2.243	-0.286
H13	-1.224	3.181	-1.209
H14	-2.160	1.873	-0.470
H15	-1.352	3.065	0.549
H16	1.224	-3.181	-1.209
H17	2.160	-1.873	-0.470
H18	1.352	-3.065	0.549

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3432	1.5035	2.5596	2.5220	3.6062	1.0886	2.0803	2.1503	2.7219	2.1269	3.2502	3.4702	2.8050	2.7675	4.5348	3.5860	3.9836
C2	1.3432		2.5596	1.5035	3.6062	2.5220	2.0803	1.0886	2.7219	2.1503	3.2502	2.1269	4.5348	3.5860	3.9836	3.4702	2.8050	2.7675
C3	1.5035	2.5596		3.1945	1.5352	4.2703	2.1947	3.5058	1.0917	2.7949	1.0963	3.9388	2.1813	2.1770	2.1799	5.0101	4.0919	4.9357
C4	2.5596	1.5035	3.1945		4.2703	1.5352	3.5058	2.1947	2.7949	1.0917	3.9388	1.0963	5.0101	4.0919	4.9357	2.1813	2.1770	2.1799
C5	2.5220	3.6062	1.5352	4.2703		5.5656	2.8455	4.4382	2.1618	3.8193	2.1542	4.7402	1.0924	1.0920	1.0928	6.2395	5.5371	6.1992
C6	3.6062	2.5220	4.2703	1.5352	5.5656		4.4382	2.8455	3.8193	2.1618	4.7402	2.1542	6.2395	5.5371	6.1992	1.0924	1.0920	1.0928
H7	1.0886	2.0803	2.1947	3.5058	2.8455	4.4382		2.3396	3.0896	3.7941	2.5189	4.1044	3.8349	3.2249	2.6522	5.4386	4.3753	4.6222
H8	2.0803	1.0886	3.5058	2.1947	4.4382	2.8455	2.3396		3.7941	3.0896	4.1044	2.5189	5.4386	4.3753	4.6222	3.8349	3.2249	2.6522
H9	2.1503	2.7219	1.0917	2.7949	2.1618	3.8193	3.0896	3.7941		2.0779	1.7524	3.5536	2.5074	2.5156	3.0746	4.3713	3.6676	4.6647
H10	2.7219	2.1503	2.7949	1.0917	3.8193	2.1618	3.7941	3.0896	2.0779		3.5536	1.7524	4.3713	3.6676	4.6647	2.5074	2.5156	3.0746
H11	2.1269	3.2502	1.0963	3.9388	2.1542	4.7402	2.5189	4.1044	1.7524	3.5536		4.8183	2.4821	3.0681	2.5209	5.5120	4.3136	5.3938
H12	3.2502	2.1269	3.9388	1.0963	4.7402	2.1542	4.1044	2.5189	3.5536	1.7524	4.8183		5.5120	4.3136	5.3938	2.4821	3.0681	2.5209
H13	3.4702	4.5348	2.1813	5.0101	1.0924	6.2395	3.8349	5.4386	2.5074	4.3713	2.4821	5.5120		1.7700	1.7666	6.8162	6.1266	6.9812
H14	2.8050	3.5860	2.1770	4.0919	1.0920	5.5371	3.2249	4.3753	2.5156	3.6676	3.0681	4.3136	1.7700		1.7646	6.1266	5.7174	6.1443
H15	2.7675	3.9836	2.1799	4.9357	1.0928	6.1992	2.6522	4.6222	3.0746	4.6647	2.5209	5.3938	1.7666	1.7646		6.9812	6.1443	6.7001
H16	4.5348	3.4702	5.0101	2.1813	6.2395	1.0924	5.4386	3.8349	4.3713	2.5074	5.5120	2.4821	6.8162	6.1266	6.9812		1.7700	1.7666
H17	3.5860	2.8050	4.0919	2.1770	5.5371	1.0920	4.3753	3.2249	3.6676	2.5156	4.3136	3.0681	6.1266	5.7174	6.1443	1.7700		1.7646
H18	3.9836	2.7675	4.9357	2.1799	6.1992	1.0928	4.6222	2.6522	4.6647	3.0746	5.3938	2.5209	6.9812	6.1443	6.7001	1.7666	1.7646

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	127.996	C1	C2	H8	117.235
C1	C3	C5	112.182	C1	C3	H9	110.904
C1	C3	H11	108.779	C2	C1	C3	127.996
C2	C1	H7	117.235	C2	C4	C6	112.182
C2	C4	H10	110.904	C2	C4	H12	108.779
C3	C1	H7	114.761	C3	C5	H13	111.101
C3	C5	H14	110.787	C3	C5	H15	110.966
C4	C2	H8	114.761	C4	C6	H16	111.101
C4	C6	H17	110.787	C4	C6	H18	110.966
C5	C3	H9	109.600	C5	C3	H11	108.745
C6	C4	H10	109.600	C6	C4	H12	108.745
H9	C3	H11	106.439	H10	C4	H12	106.439
H13	C5	H14	108.241	H13	C5	H15	107.881
H14	C5	H15	107.731	H16	C6	H17	108.241
H16	C6	H18	107.881	H17	C6	H18	107.731

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/6-31+G**

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/6-31+G**

States and conformations

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