CCCBDB calculation results Page

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

Energy calculated at MP4/cc-pVDZ

	hartrees
Energy at 0K	-235.151894
Energy at 298.15K	-235.164157
HF Energy	-234.191986
Nuclear repulsion energy	228.932448

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 MP4/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3154	3049
2	A	3138	3034
3	A	3133	3030
4	A	3110	3008
5	A	3045	2944
6	A	3042	2941
7	A	1712	1655
8	A	1498	1448
9	A	1487	1438
10	A	1478	1430
11	A	1402	1356
12	A	1341	1297
13	A	1292	1250
14	A	1262	1221
15	A	1089	1053
16	A	1064	1028
17	A	1030	996
18	A	979	946
19	A	851	823
20	A	772	747
21	A	503	486
22	A	310	300
23	A	209	202
24	A	193	187
25	A	45	43
26	B	3138	3034
27	B	3133	3029
28	B	3127	3023
29	B	3098	2996
30	B	3044	2944
31	B	3040	2939
32	B	1496	1447
33	B	1487	1438
34	B	1469	1421
35	B	1432	1385
36	B	1402	1356
37	B	1319	1276
38	B	1280	1237
39	B	1173	1134
40	B	1094	1058
41	B	1056	1021
42	B	914	884
43	B	804	777
44	B	749	724
45	B	558	539
46	B	356	344
47	B	245	237
48	B	38	37

Unscaled Zero Point Vibrational Energy (zpe) 36294.6 cm^-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 35093.2 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 MP4/cc-pVDZ

A	B	C
0.28253	0.04977	0.04740

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

Geometric Data calculated at MP4/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.679	0.861
C2	-0.004	-0.679	0.861
C3	-0.004	1.603	-0.338
C4	0.004	-1.603	-0.338
C5	-1.271	2.480	-0.377
C6	1.271	-2.480	-0.377
H7	0.002	1.185	1.840
H8	-0.002	-1.185	1.840
H9	0.081	1.029	-1.279
H10	-0.081	-1.029	-1.279
H11	0.889	2.260	-0.288
H12	-0.889	-2.260	-0.288
H13	-1.247	3.182	-1.232
H14	-2.177	1.852	-0.468
H15	-1.365	3.076	0.551
H16	1.247	-3.182	-1.232
H17	2.177	-1.852	-0.468
H18	1.365	-3.076	0.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3574	1.5135	2.5772	2.5296	3.6209	1.1030	2.1057	2.1695	2.7388	2.1458	3.2793	3.4935	2.8101	2.7777	4.5632	3.5902	4.0055
C2	1.3574		2.5772	1.5135	3.6209	2.5296	2.1057	1.1030	2.7388	2.1695	3.2793	2.1458	4.5632	3.5902	4.0055	3.4935	2.8101	2.7777
C3	1.5135	2.5772		3.2059	1.5411	4.2771	2.2181	3.5381	1.1057	2.7961	1.1098	3.9637	2.1989	2.1911	2.1939	5.0253	4.0874	4.9553
C4	2.5772	1.5135	3.2059		4.2771	1.5411	3.5381	2.2181	2.7961	1.1057	3.9637	1.1098	5.0253	4.0874	4.9553	2.1989	2.1911	2.1939
C5	2.5296	3.6209	1.5411	4.2771		5.5725	2.8654	4.4673	2.1785	3.8130	2.1725	4.7561	1.1062	1.1063	1.1071	6.2543	5.5366	6.2186
C6	3.6209	2.5296	4.2771	1.5411	5.5725		4.4673	2.8654	3.8130	2.1785	4.7561	2.1725	6.2543	5.5366	6.2186	1.1062	1.1063	1.1071
H7	1.1030	2.1057	2.2181	3.5381	2.8654	4.4673		2.3702	3.1245	3.8262	2.5444	4.1466	3.8705	3.2434	2.6653	5.4822	4.3913	4.6557
H8	2.1057	1.1030	3.5381	2.2181	4.4673	2.8654	2.3702		3.8262	3.1245	4.1466	2.5444	5.4822	4.3913	4.6557	3.8705	3.2434	2.6653
H9	2.1695	2.7388	1.1057	2.7961	2.1785	3.8130	3.1245	3.8262		2.0641	1.7752	3.5695	2.5296	2.5362	3.1035	4.3690	3.6534	4.6741
H10	2.7388	2.1695	2.7961	1.1057	3.8130	2.1785	3.8262	3.1245	2.0641		3.5695	1.7752	4.3690	3.6534	4.6741	2.5296	2.5362	3.1035
H11	2.1458	3.2793	1.1098	3.9637	2.1725	4.7561	2.5444	4.1466	1.7752	3.5695		4.8576	2.5099	3.0982	2.5399	5.5346	4.3127	5.4225
H12	3.2793	2.1458	3.9637	1.1098	4.7561	2.1725	4.1466	2.5444	3.5695	1.7752	4.8576		5.5346	4.3127	5.4225	2.5099	3.0982	2.5399
H13	3.4935	4.5632	2.1989	5.0253	1.1062	6.2543	3.8705	5.4822	2.5296	4.3690	2.5099	5.5346		1.7934	1.7900	6.8341	6.1348	7.0109
H14	2.8101	3.5902	2.1911	4.0874	1.1063	5.5366	3.2434	4.3913	2.5362	3.6534	3.0982	4.3127	1.7934		1.7879	6.1348	5.7156	6.1534
H15	2.7777	4.0055	2.1939	4.9553	1.1071	6.2186	2.6653	4.6557	3.1035	4.6741	2.5399	5.4225	1.7900	1.7879		7.0109	6.1534	6.7301
H16	4.5632	3.4935	5.0253	2.1989	6.2543	1.1062	5.4822	3.8705	4.3690	2.5296	5.5346	2.5099	6.8341	6.1348	7.0109		1.7934	1.7900
H17	3.5902	2.8101	4.0874	2.1911	5.5366	1.1063	4.3913	3.2434	3.6534	2.5362	4.3127	3.0982	6.1348	5.7156	6.1534	1.7934		1.7879
H18	4.0055	2.7777	4.9553	2.1939	6.2186	1.1071	4.6557	2.6653	4.6741	3.1035	5.4225	2.5399	7.0109	6.1534	6.7301	1.7900	1.7879

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	127.637	C1	C2	H8	117.330
C1	C3	C5	111.812	C1	C3	H9	110.889
C1	C3	H11	108.787	C2	C1	C3	127.637
C2	C1	H7	117.330	C2	C4	C6	111.812
C2	C4	H10	110.889	C2	C4	H12	108.787
C3	C1	H7	115.027	C3	C5	H13	111.262
C3	C5	H14	110.637	C3	C5	H15	110.815
C4	C2	H8	115.027	C4	C6	H16	111.262
C4	C6	H17	110.637	C4	C6	H18	110.815
C5	C3	H9	109.692	C5	C3	H11	108.994
C6	C4	H10	109.692	C6	C4	H12	108.994
H9	C3	H11	106.502	H10	C4	H12	106.502
H13	C5	H14	108.304	H13	C5	H15	107.945
H14	C5	H15	107.750	H16	C6	H17	108.304
H16	C6	H18	107.945	H17	C6	H18	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

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