CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.103242
Energy at 298.15K	-235.115562
HF Energy	-234.200504
Nuclear repulsion energy	231.931553

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 MP2=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3090	38.43
2	A	3159	3062	1.58
3	A	3156	3059	59.36
4	A	3129	3033	2.50
5	A	3072	2977	6.48
6	A	3061	2966	2.93
7	A	1701	1648	2.14
8	A	1502	1456	5.95
9	A	1489	1443	3.41
10	A	1484	1438	0.97
11	A	1388	1345	0.09
12	A	1328	1287	0.16
13	A	1290	1250	0.07
14	A	1257	1219	0.07
15	A	1087	1054	0.55
16	A	1065	1033	0.15
17	A	1024	993	0.73
18	A	977	947	0.43
19	A	854	828	0.64
20	A	774	750	0.58
21	A	533	517	0.25
22	A	325	315	0.02
23	A	219	212	0.01
24	A	191	186	0.01
25	A	42	40	0.00
26	B	3164	3067	25.61
27	B	3159	3061	49.88
28	B	3155	3057	0.40
29	B	3120	3024	8.78
30	B	3068	2973	42.43
31	B	3060	2966	57.52
32	B	1493	1447	5.18
33	B	1489	1443	6.79
34	B	1467	1422	0.93
35	B	1425	1381	3.06
36	B	1388	1345	5.08
37	B	1313	1273	6.04
38	B	1281	1242	0.15
39	B	1171	1135	0.14
40	B	1091	1058	6.93
41	B	1059	1027	1.59
42	B	914	886	5.64
43	B	806	781	2.60
44	B	752	729	39.35
45	B	555	538	3.57
46	B	353	342	1.39
47	B	244	237	0.03
48	B	39	38	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36431.3 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 35309.2 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.24265	0.05499	0.05200

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.677	0.935
C2	-0.008	-0.677	0.935
C3	-0.008	1.571	-0.278
C4	0.008	-1.571	-0.278
C5	-1.393	2.205	-0.487
C6	1.393	-2.205	-0.487
H7	0.002	1.186	1.907
H8	-0.002	-1.186	1.907
H9	0.286	1.011	-1.179
H10	-0.286	-1.011	-1.179
H11	0.742	2.370	-0.145
H12	-0.742	-2.370	-0.145
H13	-1.393	2.896	-1.344
H14	-2.147	1.424	-0.669
H15	-1.703	2.769	0.407
H16	1.393	-2.896	-1.344
H17	2.147	-1.424	-0.669
H18	1.703	-2.769	0.407

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3549	1.5067	2.5548	2.5141	3.5004	1.0971	2.1016	2.1583	2.7216	2.1375	3.3185	3.4757	2.7881	2.7535	4.4593	3.4009	3.8772
C2	1.3549		2.5548	1.5067	3.5004	2.5141	2.1016	1.0971	2.7216	2.1583	3.3185	2.1375	4.4593	3.4009	3.8772	3.4757	2.7881	2.7535
C3	1.5067	2.5548		3.1421	1.5383	4.0334	2.2188	3.5178	1.1008	2.7491	1.1030	4.0106	2.1937	2.1797	2.1859	4.8016	3.7104	4.7152
C4	2.5548	1.5067	3.1421		4.0334	1.5383	3.5178	2.2188	2.7491	1.1008	4.0106	1.1030	4.8016	3.7104	4.7152	2.1937	2.1797	2.1859
C5	2.5141	3.5004	1.5383	4.0334		5.2174	2.9527	4.3783	2.1735	3.4716	2.1684	4.6338	1.1009	1.1005	1.1011	5.8758	5.0735	5.9273
C6	3.5004	2.5141	4.0334	1.5383	5.2174		4.3783	2.9527	3.4716	2.1735	4.6338	2.1684	5.8758	5.0735	5.9273	1.1009	1.1005	1.1011
H7	1.0971	2.1016	2.2188	3.5178	2.9527	4.3783		2.3715	3.1042	3.7992	2.4822	4.1720	3.9297	3.3630	2.7686	5.4010	4.2487	4.5595
H8	2.1016	1.0971	3.5178	2.2188	4.3783	2.9527	2.3715		3.7992	3.1042	4.1720	2.4822	5.4010	4.2487	4.5595	3.9297	3.3630	2.7686
H9	2.1583	2.7216	1.1008	2.7491	2.1735	3.4716	3.1042	3.7992		2.1015	1.7669	3.6815	2.5296	2.5196	3.0919	4.0646	3.1073	4.3376
H10	2.7216	2.1583	2.7491	1.1008	3.4716	2.1735	3.7992	3.1042	2.1015		3.6815	1.7669	4.0646	3.1073	4.3376	2.5296	2.5196	3.0919
H11	2.1375	3.3185	1.1030	4.0106	2.1684	4.6338	2.4822	4.1720	1.7669	3.6815		4.9658	2.5043	3.0841	2.5376	5.4398	4.0795	5.2571
H12	3.3185	2.1375	4.0106	1.1030	4.6338	2.1684	4.1720	2.4822	3.6815	1.7669	4.9658		5.4398	4.0795	5.2571	2.5043	3.0841	2.5376
H13	3.4757	4.4593	2.1937	4.8016	1.1009	5.8758	3.9297	5.4010	2.5296	4.0646	2.5043	5.4398		1.7864	1.7825	6.4277	5.6261	6.6894
H14	2.7881	3.4009	2.1797	3.7104	1.1005	5.0735	3.3630	4.2487	2.5196	3.1073	3.0841	4.0795	1.7864		1.7785	5.6261	5.1528	5.7934
H15	2.7535	3.8772	2.1859	4.7152	1.1011	5.9273	2.7686	4.5595	3.0919	4.3376	2.5376	5.2571	1.7825	1.7785		6.6894	5.7934	6.5019
H16	4.4593	3.4757	4.8016	2.1937	5.8758	1.1009	5.4010	3.9297	4.0646	2.5296	5.4398	2.5043	6.4277	5.6261	6.6894		1.7864	1.7825
H17	3.4009	2.7881	3.7104	2.1797	5.0735	1.1005	4.2487	3.3630	3.1073	2.5196	4.0795	3.0841	5.6261	5.1528	5.7934	1.7864		1.7785
H18	3.8772	2.7535	4.7152	2.1859	5.9273	1.1011	4.5595	2.7686	4.3376	3.0919	5.2571	2.5376	6.6894	5.7934	6.5019	1.7825	1.7785

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	126.368	C1	C2	H8	117.600
C1	C3	C5	111.304	C1	C3	H9	110.774
C1	C3	H11	109.002	C2	C1	C3	126.368
C2	C1	H7	117.600	C2	C4	C6	111.304
C2	C4	H10	110.774	C2	C4	H12	109.002
C3	C1	H7	116.007	C3	C5	H13	111.371
C3	C5	H14	110.279	C3	C5	H15	110.733
C4	C2	H8	116.007	C4	C6	H16	111.371
C4	C6	H17	110.279	C4	C6	H18	110.733
C5	C3	H9	109.783	C5	C3	H11	109.252
C6	C4	H10	109.783	C6	C4	H12	109.252
H9	C3	H11	106.599	H10	C4	H12	106.599
H13	C5	H14	108.482	H13	C5	H15	108.095
H14	C5	H15	107.768	H16	C6	H17	108.482
H16	C6	H18	108.095	H17	C6	H18	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

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