CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.629292
Energy at 298.15K	-235.641672
HF Energy	-235.297960
Nuclear repulsion energy	231.140995

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 B2PLYP=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3173	49.76
2	A	3153	3153	1.18
3	A	3147	3147	59.16
4	A	3123	3123	2.06
5	A	3069	3069	0.41
6	A	3057	3057	4.87
7	A	1736	1736	0.66
8	A	1531	1531	6.49
9	A	1521	1521	2.83
10	A	1511	1511	0.20
11	A	1425	1425	0.21
12	A	1360	1360	0.39
13	A	1319	1319	0.00
14	A	1288	1288	0.14
15	A	1101	1101	0.60
16	A	1082	1082	0.77
17	A	1034	1034	0.00
18	A	1017	1017	0.93
19	A	855	855	1.34
20	A	787	787	0.50
21	A	523	523	0.30
22	A	312	312	0.00
23	A	210	210	0.00
24	A	199	199	0.04
25	A	55	55	0.01
26	B	3153	3153	67.24
27	B	3149	3149	2.89
28	B	3144	3144	1.70
29	B	3110	3110	7.26
30	B	3069	3069	59.48
31	B	3055	3055	41.32
32	B	1528	1528	1.88
33	B	1521	1521	6.39
34	B	1499	1499	0.80
35	B	1452	1452	3.31
36	B	1422	1422	1.65
37	B	1341	1341	14.10
38	B	1303	1303	0.17
39	B	1189	1189	0.11
40	B	1109	1109	5.68
41	B	1051	1051	2.94
42	B	921	921	6.55
43	B	820	820	3.89
44	B	770	770	23.65
45	B	567	567	5.47
46	B	362	362	0.75
47	B	243	243	0.02
48	B	50	50	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36707.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36707.1 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.28721	0.05062	0.04832

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.668	0.849
C2	-0.007	-0.668	0.849
C3	-0.007	1.593	-0.332
C4	0.007	-1.593	-0.332
C5	-1.280	2.447	-0.373
C6	1.280	-2.447	-0.373
H7	0.003	1.169	1.814
H8	-0.003	-1.169	1.814
H9	0.092	1.037	-1.266
H10	-0.092	-1.037	-1.266
H11	0.862	2.257	-0.273
H12	-0.862	-2.257	-0.273
H13	-1.256	3.152	-1.206
H14	-2.165	1.818	-0.483
H15	-1.395	3.022	0.549
H16	1.256	-3.152	-1.206
H17	2.165	-1.818	-0.483
H18	1.395	-3.022	0.549

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3352	1.5002	2.5501	2.5134	3.5799	1.0879	2.0750	2.1492	2.7187	2.1257	3.2512	3.4631	2.7961	2.7564	4.5138	3.5514	3.9531
C2	1.3352		2.5501	1.5002	3.5799	2.5134	2.0750	1.0879	2.7187	2.1492	3.2512	2.1257	4.5138	3.5514	3.9531	3.4631	2.7961	2.7564
C3	1.5002	2.5501		3.1852	1.5338	4.2402	2.1877	3.4977	1.0914	2.7924	1.0958	3.9442	2.1808	2.1752	2.1781	4.9873	4.0468	4.9025
C4	2.5501	1.5002	3.1852		4.2402	1.5338	3.4977	2.1877	2.7924	1.0914	3.9442	1.0958	4.9873	4.0468	4.9025	2.1808	2.1752	2.1781
C5	2.5134	3.5799	1.5338	4.2402		5.5236	2.8397	4.4152	2.1608	3.7884	2.1528	4.7242	1.0918	1.0915	1.0924	6.2032	5.4843	6.1576
C6	3.5799	2.5134	4.2402	1.5338	5.5236		4.4152	2.8397	3.7884	2.1608	4.7242	2.1528	6.2032	5.4843	6.1576	1.0918	1.0915	1.0924
H7	1.0879	2.0750	2.1877	3.4977	2.8397	4.4152		2.3384	3.0848	3.7906	2.5063	4.1047	3.8264	3.2251	2.6433	5.4193	4.3450	4.5938
H8	2.0750	1.0879	3.4977	2.1877	4.4152	2.8397	2.3384		3.7906	3.0848	4.1047	2.5063	5.4193	4.3450	4.5938	3.8264	3.2251	2.6433
H9	2.1492	2.7187	1.0914	2.7924	2.1608	3.7884	3.0848	3.7906		2.0831	1.7511	3.5710	2.5087	2.5140	3.0732	4.3486	3.6146	4.6335
H10	2.7187	2.1492	2.7924	1.0914	3.7884	2.1608	3.7906	3.0848	2.0831		3.5710	1.7511	4.3486	3.6146	4.6335	2.5087	2.5140	3.0732
H11	2.1257	3.2512	1.0958	3.9442	2.1528	4.7242	2.5063	4.1047	1.7511	3.5710		4.8327	2.4811	3.0662	2.5207	5.5036	4.2840	5.3694
H12	3.2512	2.1257	3.9442	1.0958	4.7242	2.1528	4.1047	2.5063	3.5710	1.7511	4.8327		5.5036	4.2840	5.3694	2.4811	3.0662	2.5207
H13	3.4631	4.5138	2.1808	4.9873	1.0918	6.2032	3.8264	5.4193	2.5087	4.3486	2.4811	5.5036		1.7691	1.7656	6.7864	6.0772	6.9445
H14	2.7961	3.5514	2.1752	4.0468	1.0915	5.4843	3.2251	4.3450	2.5140	3.6146	3.0662	4.2840	1.7691		1.7629	6.0772	5.6549	6.0964
H15	2.7564	3.9531	2.1781	4.9025	1.0924	6.1576	2.6433	4.5938	3.0732	4.6335	2.5207	5.3694	1.7656	1.7629		6.9445	6.0964	6.6563
H16	4.5138	3.4631	4.9873	2.1808	6.2032	1.0918	5.4193	3.8264	4.3486	2.5087	5.5036	2.4811	6.7864	6.0772	6.9445		1.7691	1.7656
H17	3.5514	2.7961	4.0468	2.1752	5.4843	1.0915	4.3450	3.2251	3.6146	2.5140	4.2840	3.0662	6.0772	5.6549	6.0964	1.7691		1.7629
H18	3.9531	2.7564	4.9025	2.1781	6.1576	1.0924	4.5938	2.6433	4.6335	3.0732	5.3694	2.5207	6.9445	6.0964	6.6563	1.7656	1.7629

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	128.060	C1	C2	H8	117.455
C1	C3	C5	111.867	C1	C3	H9	111.065
C1	C3	H11	108.941	C2	C1	C3	128.060
C2	C1	H7	117.455	C2	C4	C6	111.867
C2	C4	H10	111.065	C2	C4	H12	108.941
C3	C1	H7	114.466	C3	C5	H13	111.205
C3	C5	H14	110.775	C3	C5	H15	110.952
C4	C2	H8	114.466	C4	C6	H16	111.205
C4	C6	H17	110.775	C4	C6	H18	110.952
C5	C3	H9	109.644	C5	C3	H11	108.765
C6	C4	H10	109.644	C6	C4	H12	108.765
H9	C3	H11	106.378	H10	C4	H12	106.378
H13	C5	H14	108.249	H13	C5	H15	107.870
H14	C5	H15	107.652	H16	C6	H17	108.249
H16	C6	H18	107.870	H17	C6	H18	107.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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