CCCBDB calculation results Page

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

Energy calculated at CCSD(T)/6-31G*

	hartrees
Energy at 0K	-235.054667
Energy at 298.15K	-235.066944
HF Energy	-234.174271
Nuclear repulsion energy	229.864407

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 CCSD(T)/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3143	3024
2	A	3129	3011
3	A	3124	3006
4	A	3104	2986
5	A	3047	2932
6	A	3036	2921
7	A	1736	1670
8	A	1552	1493
9	A	1541	1482
10	A	1536	1478
11	A	1452	1397
12	A	1380	1328
13	A	1327	1277
14	A	1301	1252
15	A	1112	1070
16	A	1095	1054
17	A	1041	1001
18	A	976	939
19	A	861	828
20	A	788	759
21	A	507	488
22	A	314	302
23	A	211	203
24	A	195	188
25	A	42	41
26	B	3130	3011
27	B	3123	3005
28	B	3117	2999
29	B	3087	2970
30	B	3047	2932
31	B	3033	2919
32	B	1548	1489
33	B	1541	1482
34	B	1528	1470
35	B	1467	1412
36	B	1451	1396
37	B	1360	1309
38	B	1309	1260
39	B	1199	1154
40	B	1119	1076
41	B	1065	1025
42	B	930	895
43	B	822	790
44	B	756	728
45	B	565	544
46	B	364	351
47	B	242	233
48	B	34	32

Unscaled Zero Point Vibrational Energy (zpe) 36694.2 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 35303.5 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 CCSD(T)/6-31G*

A	B	C
0.28681	0.04994	0.04762

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

Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.674	0.852
C2	-0.004	-0.674	0.852
C3	-0.004	1.602	-0.337
C4	0.004	-1.602	-0.337
C5	-1.266	2.477	-0.370
C6	1.266	-2.477	-0.370
H7	0.001	1.180	1.824
H8	-0.001	-1.180	1.824
H9	0.077	1.037	-1.276
H10	-0.077	-1.037	-1.276
H11	0.885	2.252	-0.289
H12	-0.885	-2.252	-0.289
H13	-1.242	3.177	-1.217
H14	-2.166	1.855	-0.463
H15	-1.358	3.067	0.553
H16	1.242	-3.177	-1.217
H17	2.166	-1.855	-0.463
H18	1.358	-3.067	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3481	1.5085	2.5678	2.5219	3.6082	1.0954	2.0931	2.1598	2.7317	2.1372	3.2641	3.4783	2.7987	2.7695	4.5435	3.5775	3.9895
C2	1.3481		2.5678	1.5085	3.6082	2.5219	2.0931	1.0954	2.7317	2.1598	3.2641	2.1372	4.5435	3.5775	3.9895	3.4783	2.7987	2.7695
C3	1.5085	2.5678		3.2031	1.5366	4.2723	2.2020	3.5224	1.0981	2.8013	1.1025	3.9534	2.1880	2.1804	2.1847	5.0158	4.0832	4.9437
C4	2.5678	1.5085	3.2031		4.2723	1.5366	3.5224	2.2020	2.8013	1.0981	3.9534	1.1025	5.0158	4.0832	4.9437	2.1880	2.1804	2.1847
C5	2.5219	3.6082	1.5366	4.2723		5.5645	2.8468	4.4486	2.1678	3.8189	2.1640	4.7458	1.0987	1.0981	1.0990	6.2431	5.5280	6.2029
C6	3.6082	2.5219	4.2723	1.5366	5.5645		4.4486	2.8468	3.8189	2.1678	4.7458	2.1640	6.2431	5.5280	6.2029	1.0987	1.0981	1.0990
H7	1.0954	2.0931	2.2020	3.5224	2.8468	4.4486		2.3596	3.1038	3.8115	2.5284	4.1263	3.8447	3.2219	2.6502	5.4560	4.3731	4.6356
H8	2.0931	1.0954	3.5224	2.2020	4.4486	2.8468	2.3596		3.8115	3.1038	4.1263	2.5284	5.4560	4.3731	4.6356	3.8447	3.2219	2.6502
H9	2.1598	2.7317	1.0981	2.8013	2.1678	3.8189	3.1038	3.8115		2.0796	1.7615	3.5663	2.5144	2.5225	3.0861	4.3720	3.6589	4.6716
H10	2.7317	2.1598	2.8013	1.0981	3.8189	2.1678	3.8115	3.1038	2.0796		3.5663	1.7615	4.3720	3.6589	4.6716	2.5144	2.5225	3.0861
H11	2.1372	3.2641	1.1025	3.9534	2.1640	4.7458	2.5284	4.1263	1.7615	3.5663		4.8394	2.4978	3.0813	2.5303	5.5194	4.3060	5.4057
H12	3.2641	2.1372	3.9534	1.1025	4.7458	2.1640	4.1263	2.5284	3.5663	1.7615	4.8394		5.5194	4.3060	5.4057	2.4978	3.0813	2.5303
H13	3.4783	4.5435	2.1880	5.0158	1.0987	6.2431	3.8447	5.4560	2.5144	4.3720	2.4978	5.5194		1.7807	1.7775	6.8216	6.1238	6.9909
H14	2.7987	3.5775	2.1804	4.0832	1.0981	5.5280	3.2219	4.3731	2.5225	3.6589	3.0813	4.3060	1.7807		1.7751	6.1238	5.7036	6.1380
H15	2.7695	3.9895	2.1847	4.9437	1.0990	6.2029	2.6502	4.6356	3.0861	4.6716	2.5303	5.4057	1.7775	1.7751		6.9909	6.1380	6.7079
H16	4.5435	3.4783	5.0158	2.1880	6.2431	1.0987	5.4560	3.8447	4.3720	2.5144	5.5194	2.4978	6.8216	6.1238	6.9909		1.7807	1.7775
H17	3.5775	2.7987	4.0832	2.1804	5.5280	1.0981	4.3731	3.2219	3.6589	2.5225	4.3060	3.0813	6.1238	5.7036	6.1380	1.7807		1.7751
H18	3.9895	2.7695	4.9437	2.1847	6.2029	1.0990	4.6356	2.6502	4.6716	3.0861	5.4057	2.5303	6.9909	6.1380	6.7079	1.7775	1.7751

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	127.940	C1	C2	H8	117.496
C1	C3	C5	111.829	C1	C3	H9	110.933
C1	C3	H11	108.885	C2	C1	C3	127.940
C2	C1	H7	117.496	C2	C4	C6	111.829
C2	C4	H10	110.933	C2	C4	H12	108.885
C3	C1	H7	114.557	C3	C5	H13	111.173
C3	C5	H14	110.597	C3	C5	H15	110.886
C4	C2	H8	114.557	C4	C6	H16	111.173
C4	C6	H17	110.597	C4	C6	H18	110.886
C5	C3	H9	109.612	C5	C3	H11	109.060
C6	C4	H10	109.612	C6	C4	H12	109.060
H9	C3	H11	106.351	H10	C4	H12	106.351
H13	C5	H14	108.308	H13	C5	H15	107.962
H14	C5	H15	107.791	H16	C6	H17	108.308
H16	C6	H18	107.962	H17	C6	H18	107.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD(T)/6-31G*

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: CCSD(T)/6-31G*

States and conformations

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