CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-235.249751
Energy at 298.15K	-235.262118
HF Energy	-234.206338
Nuclear repulsion energy	230.972824

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3021	44.37
2	A	3165	2999	8.82
3	A	3161	2995	48.40
4	A	3143	2978	0.02
5	A	3081	2919	1.05
6	A	3078	2916	3.25
7	A	1760	1667	0.51
8	A	1543	1462	6.96
9	A	1530	1449	2.79
10	A	1525	1445	0.01
11	A	1439	1364	0.14
12	A	1373	1301	0.31
13	A	1326	1256	0.01
14	A	1293	1225	0.10
15	A	1109	1051	0.58
16	A	1089	1031	0.64
17	A	1041	987	0.05
18	A	1022	968	0.90
19	A	858	813	1.17
20	A	788	746	0.57
21	A	523	495	0.26
22	A	317	300	0.01
23	A	211	200	0.00
24	A	199	189	0.03
25	A	43	41	0.01
26	B	3166	3000	45.20
27	B	3163	2996	22.57
28	B	3157	2991	0.33
29	B	3130	2965	5.85
30	B	3080	2918	47.92
31	B	3076	2914	39.78
32	B	1538	1457	2.16
33	B	1530	1449	6.27
34	B	1514	1435	0.74
35	B	1463	1386	2.76
36	B	1438	1363	2.28
37	B	1354	1283	11.94
38	B	1309	1240	0.07
39	B	1197	1134	0.09
40	B	1116	1057	6.32
41	B	1062	1006	1.80
42	B	925	876	5.26
43	B	821	777	3.50
44	B	775	734	24.80
45	B	565	536	4.87
46	B	362	343	0.73
47	B	242	230	0.03
48	B	43	41	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36915.8 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 34974.0 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/6-31G(2df,p)

A	B	C
0.28115	0.05093	0.04858

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.668	0.860
C2	-0.006	-0.668	0.860
C3	-0.006	1.594	-0.328
C4	0.006	-1.594	-0.328
C5	-1.296	2.424	-0.385
C6	1.296	-2.424	-0.385
H7	0.001	1.172	1.825
H8	-0.001	-1.172	1.825
H9	0.116	1.038	-1.261
H10	-0.116	-1.038	-1.261
H11	0.852	2.273	-0.257
H12	-0.852	-2.273	-0.257
H13	-1.278	3.127	-1.221
H14	-2.168	1.776	-0.501
H15	-1.430	3.000	0.536
H16	1.278	-3.127	-1.221
H17	2.168	-1.776	-0.501
H18	1.430	-3.000	0.536

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3369	1.5059	2.5551	2.5153	3.5745	1.0887	2.0780	2.1553	2.7248	2.1297	3.2608	3.4676	2.7934	2.7574	4.5116	3.5353	3.9484
C2	1.3369		2.5551	1.5059	3.5745	2.5153	2.0780	1.0887	2.7248	2.1553	3.2608	2.1297	4.5116	3.5353	3.9484	3.4676	2.7934	2.7574
C3	1.5059	2.5551		3.1874	1.5353	4.2241	2.1943	3.5050	1.0921	2.7945	1.0963	3.9585	2.1832	2.1765	2.1798	4.9732	4.0138	4.8899
C4	2.5551	1.5059	3.1874		4.2241	1.5353	3.5050	2.1943	2.7945	1.0921	3.9585	1.0963	4.9732	4.0138	4.8899	2.1832	2.1765	2.1798
C5	2.5153	3.5745	1.5353	4.2241		5.4981	2.8519	4.4149	2.1637	3.7619	2.1569	4.7197	1.0929	1.0929	1.0936	6.1761	5.4457	6.1401
C6	3.5745	2.5153	4.2241	1.5353	5.4981		4.4149	2.8519	3.7619	2.1637	4.7197	2.1569	6.1761	5.4457	6.1401	1.0929	1.0929	1.0936
H7	1.0887	2.0780	2.1943	3.5050	2.8519	4.4149		2.3435	3.0909	3.7974	2.5041	4.1142	3.8392	3.2369	2.6557	5.4214	4.3350	4.5943
H8	2.0780	1.0887	3.5050	2.1943	4.4149	2.8519	2.3435		3.7974	3.0909	4.1142	2.5041	5.4214	4.3350	4.5943	3.8392	3.2369	2.6557
H9	2.1553	2.7248	1.0921	2.7945	2.1637	3.7619	3.0909	3.7974		2.0895	1.7530	3.5926	2.5112	2.5173	3.0763	4.3248	3.5652	4.6112
H10	2.7248	2.1553	2.7945	1.0921	3.7619	2.1637	3.7974	3.0909	2.0895		3.5926	1.7530	4.3248	3.5652	4.6112	2.5112	2.5173	3.0763
H11	2.1297	3.2608	1.0963	3.9585	2.1569	4.7197	2.5041	4.1142	1.7530	3.5926		4.8541	2.4890	3.0700	2.5224	5.5018	4.2642	5.3633
H12	3.2608	2.1297	3.9585	1.0963	4.7197	2.1569	4.1142	2.5041	3.5926	1.7530	4.8541		5.5018	4.2642	5.3633	2.4890	3.0700	2.5224
H13	3.4676	4.5116	2.1832	4.9732	1.0929	6.1761	3.8392	5.4214	2.5112	4.3248	2.4890	5.5018		1.7715	1.7681	6.7564	6.0361	6.9254
H14	2.7934	3.5353	2.1765	4.0138	1.0929	5.4457	3.2369	4.3350	2.5173	3.5652	3.0700	4.2642	1.7715		1.7656	6.0361	5.6051	6.0686
H15	2.7574	3.9484	2.1798	4.8899	1.0936	6.1401	2.6557	4.5943	3.0763	4.6112	2.5224	5.3633	1.7681	1.7656		6.9254	6.0686	6.6467
H16	4.5116	3.4676	4.9732	2.1832	6.1761	1.0929	5.4214	3.8392	4.3248	2.5112	5.5018	2.4890	6.7564	6.0361	6.9254		1.7715	1.7681
H17	3.5353	2.7934	4.0138	2.1765	5.4457	1.0929	4.3350	3.2369	3.5652	2.5173	4.2642	3.0700	6.0361	5.6051	6.0686	1.7715		1.7656
H18	3.9484	2.7574	4.8899	2.1798	6.1401	1.0936	4.5943	2.6557	4.6112	3.0763	5.3633	2.5224	6.9254	6.0686	6.6467	1.7681	1.7656

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	127.905	C1	C2	H8	117.532
C1	C3	C5	111.595	C1	C3	H9	111.116
C1	C3	H11	108.841	C2	C1	C3	127.905
C2	C1	H7	117.532	C2	C4	C6	111.595
C2	C4	H10	111.116	C2	C4	H12	108.841
C3	C1	H7	114.547	C3	C5	H13	111.219
C3	C5	H14	110.688	C3	C5	H15	110.900
C4	C2	H8	114.547	C4	C6	H16	111.219
C4	C6	H17	110.688	C4	C6	H18	110.900
C5	C3	H9	109.719	C5	C3	H11	108.946
C6	C4	H10	109.719	C6	C4	H12	108.946
H9	C3	H11	106.464	H10	C4	H12	106.464
H13	C5	H14	108.278	H13	C5	H15	107.918
H14	C5	H15	107.704	H16	C6	H17	108.278
H16	C6	H18	107.918	H17	C6	H18	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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