CCCBDB calculation results Page

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

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.157212
Energy at 298.15K	-235.169520
HF Energy	-234.200595
Nuclear repulsion energy	230.284949

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 CCD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3055	41.90
2	A	3125	3014	13.43
3	A	3122	3011	67.40
4	A	3103	2993	0.00
5	A	3047	2939	5.10
6	A	3039	2931	0.77
7	A	1744	1682	1.87
8	A	1507	1454	5.48
9	A	1491	1438	3.09
10	A	1487	1435	0.59
11	A	1404	1354	0.09
12	A	1348	1300	0.41
13	A	1300	1254	0.02
14	A	1268	1223	0.05
15	A	1093	1054	0.35
16	A	1072	1034	0.07
17	A	1028	992	0.48
18	A	991	956	0.51
19	A	850	820	0.50
20	A	776	749	0.55
21	A	526	507	0.16
22	A	319	307	0.01
23	A	211	204	0.01
24	A	195	188	0.01
25	A	38	36	0.01
26	B	3142	3031	15.08
27	B	3124	3013	75.60
28	B	3119	3009	0.78
29	B	3092	2982	7.18
30	B	3044	2936	42.73
31	B	3039	2931	65.88
32	B	1498	1445	3.68
33	B	1491	1438	6.47
34	B	1476	1424	0.54
35	B	1441	1390	2.21
36	B	1404	1354	3.79
37	B	1331	1284	8.90
38	B	1288	1242	0.03
39	B	1180	1138	0.12
40	B	1098	1059	7.15
41	B	1058	1020	1.33
42	B	914	881	4.59
43	B	807	778	2.52
44	B	758	731	35.02
45	B	557	538	3.43
46	B	359	346	1.06
47	B	238	230	0.03
48	B	38	36	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36373.1 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 35081.8 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 CCD/aug-cc-pVDZ

A	B	C
0.25505	0.05256	0.04987

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.675	0.911
C2	-0.005	-0.675	0.911
C3	-0.005	1.591	-0.297
C4	0.005	-1.591	-0.297
C5	-1.357	2.317	-0.452
C6	1.357	-2.317	-0.452
H7	-0.001	1.184	1.885
H8	0.001	-1.184	1.885
H9	0.223	1.029	-1.217
H10	-0.223	-1.029	-1.217
H11	0.798	2.342	-0.180
H12	-0.798	-2.342	-0.180
H13	-1.338	3.018	-1.304
H14	-2.171	1.590	-0.618
H15	-1.601	2.892	0.459
H16	1.338	-3.018	-1.304
H17	2.171	-1.590	-0.618
H18	1.601	-2.892	0.459

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3509	1.5150	2.5675	2.5313	3.5550	1.0990	2.0989	2.1681	2.7357	2.1435	3.3074	3.4923	2.8122	2.7748	4.5079	3.4867	3.9344
C2	1.3509		2.5675	1.5150	3.5550	2.5313	2.0989	1.0990	2.7357	2.1681	3.3074	2.1435	4.5079	3.4867	3.9344	3.4923	2.8122	2.7748
C3	1.5150	2.5675		3.1812	1.5426	4.1412	2.2194	3.5293	1.1026	2.7848	1.1059	4.0133	2.1973	2.1890	2.1934	4.9050	3.8669	4.8216
C4	2.5675	1.5150	3.1812		4.1412	1.5426	3.5293	2.2194	2.7848	1.1026	4.0133	1.1059	4.9050	3.8669	4.8216	2.1973	2.1890	2.1934
C5	2.5313	3.5550	1.5426	4.1412		5.3705	2.9299	4.4227	2.1781	3.6145	2.1722	4.7002	1.1035	1.1035	1.1042	6.0377	5.2666	6.0595
C6	3.5550	2.5313	4.1412	1.5426	5.3705		4.4227	2.9299	3.6145	2.1781	4.7002	2.1722	6.0377	5.2666	6.0595	1.1035	1.1035	1.1042
H7	1.0990	2.0989	2.2194	3.5293	2.9299	4.4227		2.3671	3.1144	3.8168	2.4990	4.1627	3.9141	3.3373	2.7411	5.4421	4.3215	4.6060
H8	2.0989	1.0990	3.5293	2.2194	4.4227	2.9299	2.3671		3.8168	3.1144	4.1627	2.4990	5.4421	4.3215	4.6060	3.9141	3.3373	2.7411
H9	2.1681	2.7357	1.1026	2.7848	2.1781	3.6145	3.1144	3.8168		2.1050	1.7695	3.6713	2.5305	2.5306	3.1000	4.1984	3.3178	4.4812
H10	2.7357	2.1681	2.7848	1.1026	3.6145	2.1781	3.8168	3.1144	2.1050		3.6713	1.7695	4.1984	3.3178	4.4812	2.5305	2.5306	3.1000
H11	2.1435	3.3074	1.1059	4.0133	2.1722	4.7002	2.4990	4.1627	1.7695	3.6713		4.9481	2.5062	3.0932	2.5423	5.5032	4.1876	5.3340
H12	3.3074	2.1435	4.0133	1.1059	4.7002	2.1722	4.1627	2.4990	3.6713	1.7695	4.9481		5.5032	4.1876	5.3340	2.5062	3.0932	2.5423
H13	3.4923	4.5079	2.1973	4.9050	1.1035	6.0377	3.9141	5.4421	2.5305	4.1984	2.5062	5.5032		1.7897	1.7861	6.6030	5.8322	6.8321
H14	2.8122	3.4867	2.1890	3.8669	1.1035	5.2666	3.3373	4.3215	2.5306	3.3178	3.0932	4.1876	1.7897		1.7835	5.8322	5.3811	5.9560
H15	2.7748	3.9344	2.1934	4.8216	1.1042	6.0595	2.7411	4.6060	3.1000	4.4812	2.5423	5.3340	1.7861	1.7835		6.8321	5.9560	6.6118
H16	4.5079	3.4923	4.9050	2.1973	6.0377	1.1035	5.4421	3.9141	4.1984	2.5305	5.5032	2.5062	6.6030	5.8322	6.8321		1.7897	1.7861
H17	3.4867	2.8122	3.8669	2.1890	5.2666	1.1035	4.3215	3.3373	3.3178	2.5306	4.1876	3.0932	5.8322	5.3811	5.9560	1.7897		1.7835
H18	3.9344	2.7748	4.8216	2.1934	6.0595	1.1042	4.6060	2.7411	4.4812	3.1000	5.3340	2.5423	6.8321	5.9560	6.6118	1.7861	1.7835

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	127.157	C1	C2	H8	117.536
C1	C3	C5	111.761	C1	C3	H9	110.859
C1	C3	H11	108.738	C2	C1	C3	127.157
C2	C1	H7	117.536	C2	C4	C6	111.761
C2	C4	H10	110.859	C2	C4	H12	108.738
C3	C1	H7	115.292	C3	C5	H13	111.192
C3	C5	H14	110.541	C3	C5	H15	110.842
C4	C2	H8	115.292	C4	C6	H16	111.192
C4	C6	H17	110.541	C4	C6	H18	110.842
C5	C3	H9	109.735	C5	C3	H11	109.094
C6	C4	H10	109.735	C6	C4	H12	109.094
H9	C3	H11	106.494	H10	C4	H12	106.494
H13	C5	H14	108.367	H13	C5	H15	107.998
H14	C5	H15	107.780	H16	C6	H17	108.367
H16	C6	H18	107.998	H17	C6	H18	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/aug-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: CCD/aug-cc-pVDZ

States and conformations

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