CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.890543
Energy at 298.15K	-235.902816
HF Energy	-235.890543
Nuclear repulsion energy	230.180761

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3022	62.96
2	A	3109	3000	0.50
3	A	3103	2994	80.30
4	A	3075	2967	4.23
5	A	3030	2924	0.47
6	A	3012	2907	6.54
7	A	1724	1664	1.09
8	A	1520	1467	4.82
9	A	1510	1457	2.42
10	A	1496	1444	0.55
11	A	1412	1363	0.40
12	A	1343	1296	0.33
13	A	1304	1258	0.00
14	A	1275	1230	0.21
15	A	1085	1047	0.50
16	A	1064	1027	0.79
17	A	1023	987	0.08
18	A	1004	969	0.75
19	A	842	813	1.27
20	A	773	746	0.45
21	A	509	491	0.27
22	A	298	288	0.01
23	A	201	194	0.01
24	A	192	185	0.02
25	A	63	61	0.01
26	B	3110	3001	86.12
27	B	3106	2997	7.17
28	B	3100	2992	1.77
29	B	3066	2959	7.18
30	B	3029	2923	77.79
31	B	3011	2906	51.49
32	B	1518	1465	1.20
33	B	1510	1457	5.67
34	B	1486	1434	0.56
35	B	1442	1391	3.65
36	B	1409	1360	1.94
37	B	1323	1277	18.15
38	B	1287	1242	0.11
39	B	1176	1135	0.12
40	B	1094	1056	6.12
41	B	1031	995	3.43
42	B	906	874	7.18
43	B	805	777	4.60
44	B	757	731	23.46
45	B	557	538	6.02
46	B	347	335	0.66
47	B	234	226	0.02
48	B	55	53	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36227.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34959.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.29240	0.04973	0.04744

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.669	0.848
C2	-0.005	-0.669	0.848
C3	-0.005	1.598	-0.337
C4	0.005	-1.598	-0.337
C5	-1.262	2.487	-0.368
C6	1.262	-2.487	-0.368
H7	0.002	1.176	1.814
H8	-0.002	-1.176	1.814
H9	0.073	1.037	-1.273
H10	-0.073	-1.037	-1.273
H11	0.882	2.245	-0.285
H12	-0.882	-2.245	-0.285
H13	-1.227	3.188	-1.208
H14	-2.166	1.878	-0.466
H15	-1.353	3.072	0.554
H16	1.227	-3.188	-1.208
H17	2.166	-1.878	-0.466
H18	1.353	-3.072	0.554

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3374	1.5060	2.5580	2.5275	3.6078	1.0911	2.0821	2.1544	2.7236	2.1301	3.2494	3.4773	2.8112	2.7756	4.5382	3.5895	3.9868
C2	1.3374		2.5580	1.5060	3.6078	2.5275	2.0821	1.0911	2.7236	2.1544	3.2494	2.1301	4.5382	3.5895	3.9868	3.4773	2.8112	2.7756
C3	1.5060	2.5580		3.1969	1.5395	4.2773	2.1920	3.5102	1.0947	2.7983	1.0987	3.9425	2.1861	2.1830	2.1865	5.0185	4.1007	4.9445
C4	2.5580	1.5060	3.1969		4.2773	1.5395	3.5102	2.1920	2.7983	1.0947	3.9425	1.0987	5.0185	4.1007	4.9445	2.1861	2.1830	2.1865
C5	2.5275	3.6078	1.5395	4.2773		5.5773	2.8420	4.4455	2.1686	3.8281	2.1590	4.7477	1.0951	1.0946	1.0956	6.2531	5.5509	6.2116
C6	3.6078	2.5275	4.2773	1.5395	5.5773		4.4455	2.8420	3.8281	2.1686	4.7477	2.1590	6.2531	5.5509	6.2116	1.0951	1.0946	1.0956
H7	1.0911	2.0821	2.1920	3.5102	2.8420	4.4455		2.3513	3.0915	3.7996	2.5147	4.1094	3.8334	3.2240	2.6492	5.4476	4.3829	4.6318
H8	2.0821	1.0911	3.5102	2.1920	4.4455	2.8420	2.3513		3.7996	3.0915	4.1094	2.5147	5.4476	4.3829	4.6318	3.8334	3.2240	2.6492
H9	2.1544	2.7236	1.0947	2.7983	2.1686	3.8281	3.0915	3.7996		2.0801	1.7577	3.5586	2.5135	2.5242	3.0840	4.3804	3.6786	4.6758
H10	2.7236	2.1544	2.7983	1.0947	3.8281	2.1686	3.7996	3.0915	2.0801		3.5586	1.7577	4.3804	3.6786	4.6758	2.5135	2.5242	3.0840
H11	2.1301	3.2494	1.0987	3.9425	2.1590	4.7477	2.5147	4.1094	1.7577	3.5586		4.8239	2.4878	3.0754	2.5262	5.5214	4.3220	5.4030
H12	3.2494	2.1301	3.9425	1.0987	4.7477	2.1590	4.1094	2.5147	3.5586	1.7577	4.8239		5.5214	4.3220	5.4030	2.4878	3.0754	2.5262
H13	3.4773	4.5382	2.1861	5.0185	1.0951	6.2531	3.8334	5.4476	2.5135	4.3804	2.4878	5.5214		1.7744	1.7709	6.8314	6.1420	6.9959
H14	2.8112	3.5895	2.1830	4.1007	1.0946	5.5509	3.2240	4.3829	2.5242	3.6786	3.0754	4.3220	1.7744		1.7686	6.1420	5.7336	6.1582
H15	2.7756	3.9868	2.1865	4.9445	1.0956	6.2116	2.6492	4.6318	3.0840	4.6758	2.5262	5.4030	1.7709	1.7686		6.9959	6.1582	6.7129
H16	4.5382	3.4773	5.0185	2.1861	6.2531	1.0951	5.4476	3.8334	4.3804	2.5135	5.5214	2.4878	6.8314	6.1420	6.9959		1.7744	1.7709
H17	3.5895	2.8112	4.1007	2.1830	5.5509	1.0946	4.3829	3.2240	3.6786	2.5242	4.3220	3.0754	6.1420	5.7336	6.1582	1.7744		1.7686
H18	3.9868	2.7756	4.9445	2.1865	6.2116	1.0956	4.6318	2.6492	4.6758	3.0840	5.4030	2.5262	6.9959	6.1582	6.7129	1.7709	1.7686

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	128.119	C1	C2	H8	117.684
C1	C3	C5	112.175	C1	C3	H9	110.879
C1	C3	H11	108.719	C2	C1	C3	128.119
C2	C1	H7	117.684	C2	C4	C6	112.175
C2	C4	H10	110.879	C2	C4	H12	108.719
C3	C1	H7	114.188	C3	C5	H13	111.025
C3	C5	H14	110.809	C3	C5	H15	111.031
C4	C2	H8	114.188	C4	C6	H16	111.025
C4	C6	H17	110.809	C4	C6	H18	111.031
C5	C3	H9	109.671	C5	C3	H11	108.690
C6	C4	H10	109.671	C6	C4	H12	108.690
H9	C3	H11	106.516	H10	C4	H12	106.516
H13	C5	H14	108.255	H13	C5	H15	107.876
H14	C5	H15	107.711	H16	C6	H17	108.255
H16	C6	H18	107.876	H17	C6	H18	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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