CCCBDB calculation results Page

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

Energy calculated at QCISD/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.163697
Energy at 298.15K	-235.175988
HF Energy	-234.200346
Nuclear repulsion energy	230.206719

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3061	42.59
2	A	3114	3016	18.53
3	A	3110	3013	67.29
4	A	3092	2995	0.07
5	A	3037	2942	5.22
6	A	3030	2935	0.57
7	A	1731	1677	1.83
8	A	1505	1457	5.15
9	A	1489	1442	2.97
10	A	1485	1439	0.53
11	A	1401	1357	0.10
12	A	1344	1302	0.43
13	A	1296	1256	0.02
14	A	1265	1226	0.06
15	A	1090	1056	0.32
16	A	1070	1036	0.07
17	A	1025	993	0.54
18	A	984	953	0.45
19	A	848	821	0.45
20	A	774	750	0.51
21	A	523	507	0.15
22	A	318	308	0.01
23	A	211	204	0.01
24	A	194	188	0.01
25	A	37	36	0.01
26	B	3135	3037	14.83
27	B	3112	3015	81.10
28	B	3108	3010	0.32
29	B	3081	2984	7.09
30	B	3034	2939	42.09
31	B	3030	2935	72.11
32	B	1495	1449	3.29
33	B	1489	1442	6.29
34	B	1474	1427	0.55
35	B	1437	1392	2.10
36	B	1401	1358	3.46
37	B	1328	1286	10.15
38	B	1285	1245	0.04
39	B	1177	1141	0.12
40	B	1095	1061	7.08
41	B	1055	1022	1.44
42	B	912	883	4.74
43	B	805	780	2.36
44	B	755	731	34.89
45	B	556	538	3.45
46	B	358	346	1.10
47	B	238	231	0.03
48	B	38	37	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36265.1 cm^-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 35130.0 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/aug-cc-pVDZ

A	B	C
0.25433	0.05258	0.04988

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

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.676	0.912
C2	-0.005	-0.676	0.912
C3	-0.005	1.591	-0.296
C4	0.005	-1.591	-0.296
C5	-1.359	2.315	-0.453
C6	1.359	-2.315	-0.453
H7	-0.001	1.185	1.887
H8	0.001	-1.185	1.887
H9	0.225	1.027	-1.216
H10	-0.225	-1.027	-1.216
H11	0.797	2.344	-0.179
H12	-0.797	-2.344	-0.179
H13	-1.339	3.016	-1.306
H14	-2.171	1.586	-0.620
H15	-1.604	2.891	0.457
H16	1.339	-3.016	-1.306
H17	2.171	-1.586	-0.620
H18	1.604	-2.891	0.457

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3529	1.5155	2.5692	2.5319	3.5560	1.0993	2.1012	2.1686	2.7363	2.1443	3.3099	3.4933	2.8128	2.7753	4.5094	3.4867	3.9359
C2	1.3529		2.5692	1.5155	3.5560	2.5319	2.1012	1.0993	2.7363	2.1686	3.3099	2.1443	4.5094	3.4867	3.9359	3.4933	2.8128	2.7753
C3	1.5155	2.5692		3.1814	1.5429	4.1399	2.2205	3.5315	1.1032	2.7837	1.1064	4.0148	2.1979	2.1896	2.1940	4.9039	3.8642	4.8211
C4	2.5692	1.5155	3.1814		4.1399	1.5429	3.5315	2.2205	2.7837	1.1032	4.0148	1.1064	4.9039	3.8642	4.8211	2.1979	2.1896	2.1940
C5	2.5319	3.5560	1.5429	4.1399		5.3683	2.9318	4.4246	2.1788	3.6109	2.1730	4.7002	1.1041	1.1040	1.1047	6.0352	5.2633	6.0587
C6	3.5560	2.5319	4.1399	1.5429	5.3683		4.4246	2.9318	3.6109	2.1788	4.7002	2.1730	6.0352	5.2633	6.0587	1.1041	1.1040	1.1047
H7	1.0993	2.1012	2.2205	3.5315	2.9318	4.4246		2.3702	3.1155	3.8178	2.4998	4.1658	3.9164	3.3396	2.7431	5.4445	4.3225	4.6086
H8	2.1012	1.0993	3.5315	2.2205	4.4246	2.9318	2.3702		3.8178	3.1155	4.1658	2.4998	5.4445	4.3225	4.6086	3.9164	3.3396	2.7431
H9	2.1686	2.7363	1.1032	2.7837	2.1788	3.6109	3.1155	3.8178		2.1033	1.7706	3.6718	2.5315	2.5311	3.1012	4.1949	3.3124	4.4783
H10	2.7363	2.1686	2.7837	1.1032	3.6109	2.1788	3.8178	3.1155	2.1033		3.6718	1.7706	4.1949	3.3124	4.4783	2.5315	2.5311	3.1012
H11	2.1443	3.3099	1.1064	4.0148	2.1730	4.7002	2.4998	4.1658	1.7706	3.6718		4.9507	2.5071	3.0944	2.5433	5.5034	4.1861	5.3346
H12	3.3099	2.1443	4.0148	1.1064	4.7002	2.1730	4.1658	2.4998	3.6718	1.7706	4.9507		5.5034	4.1861	5.3346	2.5071	3.0944	2.5433
H13	3.4933	4.5094	2.1979	4.9039	1.1041	6.0352	3.9164	5.4445	2.5315	4.1949	2.5071	5.5034		1.7905	1.7870	6.5997	5.8283	6.8311
H14	2.8128	3.4867	2.1896	3.8642	1.1040	5.2633	3.3396	4.3225	2.5311	3.3124	3.0944	4.1861	1.7905		1.7845	5.8283	5.3769	5.9543
H15	2.7753	3.9359	2.1940	4.8211	1.1047	6.0587	2.7431	4.6086	3.1012	4.4783	2.5433	5.3346	1.7870	1.7845		6.8311	5.9543	6.6125
H16	4.5094	3.4933	4.9039	2.1979	6.0352	1.1041	5.4445	3.9164	4.1949	2.5315	5.5034	2.5071	6.5997	5.8283	6.8311		1.7905	1.7870
H17	3.4867	2.8128	3.8642	2.1896	5.2633	1.1040	4.3225	3.3396	3.3124	2.5311	4.1861	3.0944	5.8283	5.3769	5.9543	1.7905		1.7845
H18	3.9359	2.7753	4.8211	2.1940	6.0587	1.1047	4.6086	2.7431	4.4783	3.1012	5.3346	2.5433	6.8311	5.9543	6.6125	1.7870	1.7845

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	127.099	C1	C2	H8	117.559
C1	C3	C5	111.750	C1	C3	H9	110.834
C1	C3	H11	108.735	C2	C1	C3	127.099
C2	C1	H7	117.559	C2	C4	C6	111.750
C2	C4	H10	110.834	C2	C4	H12	108.735
C3	C1	H7	115.327	C3	C5	H13	111.186
C3	C5	H14	110.532	C3	C5	H15	110.838
C4	C2	H8	115.327	C4	C6	H16	111.186
C4	C6	H17	110.532	C4	C6	H18	110.838
C5	C3	H9	109.737	C5	C3	H11	109.106
C6	C4	H10	109.737	C6	C4	H12	109.106
H9	C3	H11	106.520	H10	C4	H12	106.520
H13	C5	H14	108.370	H13	C5	H15	108.007
H14	C5	H15	107.787	H16	C6	H17	108.370
H16	C6	H18	108.007	H17	C6	H18	107.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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