CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.125295
Energy at 298.15K	-235.137626
HF Energy	-234.192696
Nuclear repulsion energy	229.414187

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3039	50.83
2	A	3141	3014	13.92
3	A	3138	3010	60.31
4	A	3120	2993	0.06
5	A	3056	2932	5.48
6	A	3051	2927	0.33
7	A	1751	1680	0.67
8	A	1508	1446	6.19
9	A	1495	1434	2.71
10	A	1490	1430	0.04
11	A	1415	1358	0.08
12	A	1357	1302	0.74
13	A	1305	1252	0.02
14	A	1274	1222	0.15
15	A	1099	1054	0.18
16	A	1075	1031	0.30
17	A	1038	996	0.30
18	A	999	959	0.56
19	A	855	821	0.69
20	A	780	748	0.47
21	A	515	494	0.17
22	A	315	302	0.01
23	A	212	203	0.01
24	A	197	189	0.01
25	A	42	40	0.01
26	B	3144	3016	44.14
27	B	3139	3012	42.91
28	B	3134	3007	0.11
29	B	3108	2981	6.45
30	B	3054	2930	40.16
31	B	3050	2926	76.09
32	B	1504	1443	2.41
33	B	1495	1434	6.30
34	B	1481	1421	0.56
35	B	1447	1388	1.33
36	B	1415	1358	1.53
37	B	1336	1282	15.81
38	B	1292	1239	0.06
39	B	1184	1136	0.10
40	B	1104	1059	6.34
41	B	1064	1021	1.61
42	B	920	883	4.31
43	B	812	779	2.56
44	B	761	730	27.86
45	B	562	539	4.18
46	B	361	346	0.72
47	B	246	236	0.04
48	B	42	40	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36523.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35040.9 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 QCISD/cc-pVDZ

A	B	C
0.27456	0.05053	0.04811

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.676	0.873
C2	-0.005	-0.676	0.873
C3	-0.005	1.602	-0.324
C4	0.005	-1.602	-0.324
C5	-1.300	2.431	-0.399
C6	1.300	-2.431	-0.399
H7	-0.000	1.182	1.851
H8	0.000	-1.182	1.851
H9	0.128	1.035	-1.263
H10	-0.128	-1.035	-1.263
H11	0.860	2.290	-0.248
H12	-0.860	-2.290	-0.248
H13	-1.274	3.137	-1.249
H14	-2.180	1.773	-0.521
H15	-1.445	3.019	0.527
H16	1.274	-3.137	-1.249
H17	2.180	-1.773	-0.521
H18	1.445	-3.019	0.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3515	1.5138	2.5730	2.5305	3.5983	1.1014	2.0994	2.1693	2.7396	2.1434	3.2866	3.4929	2.8145	2.7776	4.5446	3.5592	3.9805
C2	1.3515		2.5730	1.5138	3.5983	2.5305	2.0994	1.1014	2.7396	2.1693	3.2866	2.1434	4.5446	3.5592	3.9805	3.4929	2.8145	2.7776
C3	1.5138	2.5730		3.2032	1.5395	4.2396	2.2158	3.5329	1.1042	2.8012	1.1084	3.9850	2.1963	2.1899	2.1928	4.9951	4.0251	4.9174
C4	2.5730	1.5138	3.2032		4.2396	1.5395	3.5329	2.2158	2.8012	1.1042	3.9850	1.1084	4.9951	4.0251	4.9174	2.1963	2.1899	2.1928
C5	2.5305	3.5983	1.5395	4.2396		5.5142	2.8832	4.4506	2.1763	3.7597	2.1698	4.7442	1.1054	1.1055	1.1063	6.1938	5.4590	6.1727
C6	3.5983	2.5305	4.2396	1.5395	5.5142		4.4506	2.8832	3.7597	2.1763	4.7442	2.1698	6.1938	5.4590	6.1727	1.1054	1.1055	1.1063
H7	1.1014	2.0994	2.2158	3.5329	2.8832	4.4506		2.3637	3.1201	3.8245	2.5251	4.1474	3.8804	3.2751	2.6864	5.4673	4.3715	4.6358
H8	2.0994	1.1014	3.5329	2.2158	4.4506	2.8832	2.3637		3.8245	3.1201	4.1474	2.5251	5.4673	4.3715	4.6358	3.8804	3.2751	2.6864
H9	2.1693	2.7396	1.1042	2.8012	2.1763	3.7597	3.1201	3.8245		2.0856	1.7719	3.6139	2.5275	2.5340	3.1011	4.3270	3.5558	4.6232
H10	2.7396	2.1693	2.8012	1.1042	3.7597	2.1763	3.8245	3.1201	2.0856		3.6139	1.7719	4.3270	3.5558	4.6232	2.5275	2.5340	3.1011
H11	2.1434	3.2866	1.1084	3.9850	2.1698	4.7442	2.5251	4.1474	1.7719	3.6139		4.8923	2.5051	3.0953	2.5393	5.5344	4.2807	5.3972
H12	3.2866	2.1434	3.9850	1.1084	4.7442	2.1698	4.1474	2.5251	3.6139	1.7719	4.8923		5.5344	4.2807	5.3972	2.5051	3.0953	2.5393
H13	3.4929	4.5446	2.1963	4.9951	1.1054	6.1938	3.8804	5.4673	2.5275	4.3270	2.5051	5.5344		1.7918	1.7881	6.7729	6.0477	6.9609
H14	2.8145	3.5592	2.1899	4.0251	1.1055	5.4590	3.2751	4.3715	2.5340	3.5558	3.0953	4.2807	1.7918		1.7862	6.0477	5.6195	6.0995
H15	2.7776	3.9805	2.1928	4.9174	1.1063	6.1727	2.6864	4.6358	3.1011	4.6232	2.5393	5.3972	1.7881	1.7862		6.9609	6.0995	6.6944
H16	4.5446	3.4929	4.9951	2.1963	6.1938	1.1054	5.4673	3.8804	4.3270	2.5275	5.5344	2.5051	6.7729	6.0477	6.9609		1.7918	1.7881
H17	3.5592	2.8145	4.0251	2.1899	5.4590	1.1055	4.3715	3.2751	3.5558	2.5340	4.2807	3.0953	6.0477	5.6195	6.0995	1.7918		1.7862
H18	3.9805	2.7776	4.9174	2.1928	6.1727	1.1063	4.6358	2.6864	4.6232	3.1011	5.3972	2.5393	6.9609	6.0995	6.6944	1.7881	1.7862

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	127.703	C1	C2	H8	117.356
C1	C3	C5	111.943	C1	C3	H9	110.944
C1	C3	H11	108.666	C2	C1	C3	127.703
C2	C1	H7	117.356	C2	C4	C6	111.943
C2	C4	H10	110.944	C2	C4	H12	108.666
C3	C1	H7	114.927	C3	C5	H13	111.222
C3	C5	H14	110.702	C3	C5	H15	110.886
C4	C2	H8	114.927	C4	C6	H16	111.222
C4	C6	H17	110.702	C4	C6	H18	110.886
C5	C3	H9	109.716	C5	C3	H11	108.973
C6	C4	H10	109.716	C6	C4	H12	108.973
H9	C3	H11	106.420	H10	C4	H12	106.420
H13	C5	H14	108.277	H13	C5	H15	107.903
H14	C5	H15	107.719	H16	C6	H17	108.277
H16	C6	H18	107.903	H17	C6	H18	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

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