CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-233.389203
Energy at 298.15K	-233.401756
HF Energy	-232.881516
Nuclear repulsion energy	230.812275

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3009	55.50
2	A	3208	2989	14.74
3	A	3198	2980	29.17
4	A	3185	2967	10.69
5	A	3134	2919	3.82
6	A	3129	2915	0.01
7	A	1798	1675	0.07
8	A	1628	1517	11.77
9	A	1623	1512	3.36
10	A	1617	1507	0.11
11	A	1519	1415	0.03
12	A	1437	1339	0.00
13	A	1391	1296	0.22
14	A	1366	1272	0.22
15	A	1166	1086	1.11
16	A	1150	1071	1.99
17	A	1082	1008	1.03
18	A	1017	948	0.33
19	A	865	806	2.07
20	A	820	764	0.54
21	A	552	514	0.56
22	A	330	307	0.00
23	A	219	204	0.01
24	A	204	190	0.05
25	A	38	36	0.00
26	B	3206	2987	61.81
27	B	3199	2980	13.00
28	B	3193	2975	4.05
29	B	3174	2956	2.97
30	B	3130	2916	27.85
31	B	3128	2914	58.14
32	B	1626	1514	3.02
33	B	1623	1512	8.42
34	B	1602	1492	3.01
35	B	1531	1426	8.33
36	B	1510	1407	2.37
37	B	1426	1329	3.47
38	B	1380	1285	0.26
39	B	1247	1162	0.11
40	B	1168	1088	9.79
41	B	1042	971	2.24
42	B	945	881	5.49
43	B	863	804	8.93
44	B	802	747	35.65
45	B	588	548	5.92
46	B	386	359	1.38
47	B	247	230	0.04
48	B	39	36	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37978.3 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35380.6 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 CID/3-21G

A	B	C
0.26933	0.05164	0.04925

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

Geometric Data calculated at CID/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.665	0.879
C2	-0.009	-0.665	0.879
C3	-0.009	1.590	-0.323
C4	0.009	-1.590	-0.323
C5	-1.348	2.369	-0.405
C6	1.348	-2.369	-0.405
H7	0.006	1.180	1.836
H8	-0.006	-1.180	1.836
H9	0.144	1.030	-1.245
H10	-0.144	-1.030	-1.245
H11	0.816	2.304	-0.236
H12	-0.816	-2.304	-0.236
H13	-1.345	3.061	-1.250
H14	-2.177	1.672	-0.525
H15	-1.511	2.942	0.510
H16	1.345	-3.061	-1.250
H17	2.177	-1.672	-0.525
H18	1.511	-2.942	0.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3311	1.5170	2.5563	2.5284	3.5573	1.0860	2.0788	2.1600	2.7227	2.1402	3.2773	3.4787	2.7863	2.7621	4.4948	3.4841	3.9254
C2	1.3311		2.5563	1.5170	3.5573	2.5284	2.0788	1.0860	2.7227	2.1600	3.2773	2.1402	4.4948	3.4841	3.9254	3.4787	2.7863	2.7621
C3	1.5170	2.5563		3.1809	1.5515	4.1865	2.1972	3.5123	1.0899	2.7815	1.0938	3.9779	2.1923	2.1797	2.1861	4.9319	3.9319	4.8524
C4	2.5563	1.5170	3.1809		4.1865	1.5515	3.5123	2.1972	2.7815	1.0899	3.9779	1.0938	4.9319	3.9319	4.8524	2.1923	2.1797	2.1861
C5	2.5284	3.5573	1.5515	4.1865		5.4519	2.8753	4.4070	2.1736	3.7031	2.1715	4.7063	1.0915	1.0907	1.0917	6.1196	5.3639	6.1011
C6	3.5573	2.5284	4.1865	1.5515	5.4519		4.4070	2.8753	3.7031	2.1736	4.7063	2.1715	6.1196	5.3639	6.1011	1.0915	1.0907	1.0917
H7	1.0860	2.0788	2.1972	3.5123	2.8753	4.4070		2.3606	3.0876	3.7948	2.4922	4.1360	3.8574	3.2529	2.6764	5.4127	4.2921	4.5844
H8	2.0788	1.0860	3.5123	2.1972	4.4070	2.8753	2.3606		3.7948	3.0876	4.1360	2.4922	5.4127	4.2921	4.5844	3.8574	3.2529	2.6764
H9	2.1600	2.7227	1.0899	2.7815	2.1736	3.7031	3.0876	3.7948		2.0805	1.7583	3.6131	2.5177	2.5136	3.0782	4.2636	3.4573	4.5529
H10	2.7227	2.1600	2.7815	1.0899	3.7031	2.1736	3.7948	3.0876	2.0805		3.6131	1.7583	4.2636	3.4573	4.5529	2.5177	2.5136	3.0782
H11	2.1402	3.2773	1.0938	3.9779	2.1715	4.7063	2.4922	4.1360	1.7583	3.6131		4.8879	2.5038	3.0730	2.5262	5.4848	4.2118	5.3439
H12	3.2773	2.1402	3.9779	1.0938	4.7063	2.1715	4.1360	2.4922	3.6131	1.7583	4.8879		5.4848	4.2118	5.3439	2.5038	3.0730	2.5262
H13	3.4787	4.4948	2.1923	4.9319	1.0915	6.1196	3.8574	5.4127	2.5177	4.2636	2.5038	5.4848		1.7742	1.7715	6.6862	5.9435	6.8765
H14	2.7863	3.4841	2.1797	3.9319	1.0907	5.3639	3.2529	4.2921	2.5136	3.4573	3.0730	4.2118	1.7742		1.7688	5.9435	5.4900	5.9969
H15	2.7621	3.9254	2.1861	4.8524	1.0917	6.1011	2.6764	4.5844	3.0782	4.5529	2.5262	5.3439	1.7715	1.7688		6.8765	5.9969	6.6150
H16	4.4948	3.4787	4.9319	2.1923	6.1196	1.0915	5.4127	3.8574	4.2636	2.5177	5.4848	2.5038	6.6862	5.9435	6.8765		1.7742	1.7715
H17	3.4841	2.7863	3.9319	2.1797	5.3639	1.0907	4.2921	3.2529	3.4573	2.5136	4.2118	3.0730	5.9435	5.4900	5.9969	1.7742		1.7688
H18	3.9254	2.7621	4.8524	2.1861	6.1011	1.0917	4.5844	2.6764	4.5529	3.0782	5.3439	2.5262	6.8765	5.9969	6.6150	1.7715	1.7688

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	127.555	C1	C2	H8	118.291
C1	C3	C5	110.967	C1	C3	H9	110.841
C1	C3	H11	109.047	C2	C1	C3	127.555
C2	C1	H7	118.291	C2	C4	C6	110.967
C2	C4	H10	110.841	C2	C4	H12	109.047
C3	C1	H7	114.129	C3	C5	H13	110.888
C3	C5	H14	109.943	C3	C5	H15	110.385
C4	C2	H8	114.129	C4	C6	H16	110.888
C4	C6	H17	109.943	C4	C6	H18	110.385
C5	C3	H9	109.513	C5	C3	H11	109.120
C6	C4	H10	109.513	C6	C4	H12	109.120
H9	C3	H11	107.262	H10	C4	H12	107.262
H13	C5	H14	108.790	H13	C5	H15	108.476
H14	C5	H15	108.295	H16	C6	H17	108.790
H16	C6	H18	108.476	H17	C6	H18	108.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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