CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.012424
Energy at 298.15K	-235.024812
HF Energy	-234.175500
Nuclear repulsion energy	230.755202

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3002	58.98
2	A	3183	2988	0.51
3	A	3179	2984	60.90
4	A	3158	2964	0.76
5	A	3099	2909	0.44
6	A	3092	2902	4.46
7	A	1790	1680	0.35
8	A	1571	1475	9.70
9	A	1558	1463	3.25
10	A	1555	1460	0.21
11	A	1470	1380	0.07
12	A	1400	1314	0.22
13	A	1346	1264	0.04
14	A	1319	1238	0.24
15	A	1128	1059	0.59
16	A	1110	1042	1.02
17	A	1057	992	0.35
18	A	1006	944	0.82
19	A	873	820	1.33
20	A	800	751	0.72
21	A	523	491	0.30
22	A	321	301	0.00
23	A	214	201	0.00
24	A	200	188	0.03
25	A	43	40	0.01
26	B	3183	2988	74.42
27	B	3178	2983	0.56
28	B	3173	2978	3.52
29	B	3143	2950	8.13
30	B	3099	2909	54.73
31	B	3090	2900	43.26
32	B	1566	1469	3.37
33	B	1558	1463	8.03
34	B	1546	1451	0.93
35	B	1489	1398	3.15
36	B	1470	1379	4.15
37	B	1380	1296	9.05
38	B	1327	1245	0.13
39	B	1216	1142	0.16
40	B	1134	1064	6.86
41	B	1081	1014	1.95
42	B	942	884	5.25
43	B	834	783	3.99
44	B	774	726	31.08
45	B	573	537	5.51
46	B	370	348	0.89
47	B	245	230	0.04
48	B	40	38	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37302.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35011.9 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 MP3/6-31G*

A	B	C
0.28243	0.05072	0.04835

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.670	0.859
C2	-0.006	-0.670	0.859
C3	-0.006	1.595	-0.329
C4	0.006	-1.595	-0.329
C5	-1.286	2.438	-0.383
C6	1.286	-2.438	-0.383
H7	0.001	1.174	1.827
H8	-0.001	-1.174	1.827
H9	0.105	1.034	-1.261
H10	-0.105	-1.034	-1.261
H11	0.862	2.264	-0.265
H12	-0.862	-2.264	-0.265
H13	-1.264	3.136	-1.227
H14	-2.165	1.796	-0.491
H15	-1.409	3.022	0.535
H16	1.264	-3.136	-1.227
H17	2.165	-1.796	-0.491
H18	1.409	-3.022	0.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3391	1.5060	2.5572	2.5184	3.5835	1.0912	2.0821	2.1543	2.7225	2.1311	3.2597	3.4708	2.7941	2.7643	4.5181	3.5445	3.9624
C2	1.3391		2.5572	1.5060	3.5835	2.5184	2.0821	1.0912	2.7225	2.1543	3.2597	2.1311	4.5181	3.5445	3.9624	3.4708	2.7941	2.7643
C3	1.5060	2.5572		3.1897	1.5339	4.2353	2.1964	3.5092	1.0940	2.7910	1.0982	3.9533	2.1823	2.1746	2.1796	4.9795	4.0294	4.9054
C4	2.5572	1.5060	3.1897		4.2353	1.5339	3.5092	2.1964	2.7910	1.0940	3.9533	1.0982	4.9795	4.0294	4.9054	2.1823	2.1746	2.1796
C5	2.5184	3.5835	1.5339	4.2353		5.5132	2.8530	4.4257	2.1626	3.7712	2.1587	4.7228	1.0947	1.0943	1.0951	6.1870	5.4634	6.1579
C6	3.5835	2.5184	4.2353	1.5339	5.5132		4.4257	2.8530	3.7712	2.1626	4.7228	2.1587	6.1870	5.4634	6.1579	1.0947	1.0943	1.0951
H7	1.0912	2.0821	2.1964	3.5092	2.8530	4.4257		2.3482	3.0934	3.7980	2.5117	4.1164	3.8435	3.2329	2.6591	5.4309	4.3449	4.6108
H8	2.0821	1.0912	3.5092	2.1964	4.4257	2.8530	2.3482		3.7980	3.0934	4.1164	2.5117	5.4309	4.3449	4.6108	3.8435	3.2329	2.6591
H9	2.1543	2.7225	1.0940	2.7910	2.1626	3.7712	3.0934	3.7980		2.0783	1.7550	3.5782	2.5080	2.5151	3.0773	4.3277	3.5841	4.6237
H10	2.7225	2.1543	2.7910	1.0940	3.7712	2.1626	3.7980	3.0934	2.0783		3.5782	1.7550	4.3277	3.5841	4.6237	2.5080	2.5151	3.0773
H11	2.1311	3.2597	1.0982	3.9533	2.1587	4.7228	2.5117	4.1164	1.7550	3.5782		4.8456	2.4908	3.0720	2.5245	5.4992	4.2696	5.3743
H12	3.2597	2.1311	3.9533	1.0982	4.7228	2.1587	4.1164	2.5117	3.5782	1.7550	4.8456		5.4992	4.2696	5.3743	2.4908	3.0720	2.5245
H13	3.4708	4.5181	2.1823	4.9795	1.0947	6.1870	3.8435	5.4309	2.5080	4.3277	2.4908	5.4992		1.7747	1.7714	6.7612	6.0510	6.9399
H14	2.7941	3.5445	2.1746	4.0294	1.0943	5.4634	3.2329	4.3449	2.5151	3.5841	3.0720	4.2696	1.7747		1.7690	6.0510	5.6259	6.0858
H15	2.7643	3.9624	2.1796	4.9054	1.0951	6.1579	2.6591	4.6108	3.0773	4.6237	2.5245	5.3743	1.7714	1.7690		6.9399	6.0858	6.6686
H16	4.5181	3.4708	4.9795	2.1823	6.1870	1.0947	5.4309	3.8435	4.3277	2.5080	5.4992	2.4908	6.7612	6.0510	6.9399		1.7747	1.7714
H17	3.5445	2.7941	4.0294	2.1746	5.4634	1.0943	4.3449	3.2329	3.5841	2.5151	4.2696	3.0720	6.0510	5.6259	6.0858	1.7747		1.7690
H18	3.9624	2.7643	4.9054	2.1796	6.1579	1.0951	4.6108	2.6591	4.6237	3.0773	5.3743	2.5245	6.9399	6.0858	6.6686	1.7714	1.7690

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	127.902	C1	C2	H8	117.540
C1	C3	C5	111.876	C1	C3	H9	110.903
C1	C3	H11	108.823	C2	C1	C3	127.902
C2	C1	H7	117.540	C2	C4	C6	111.876
C2	C4	H10	110.903	C2	C4	H12	108.823
C3	C1	H7	114.542	C3	C5	H13	111.140
C3	C5	H14	110.557	C3	C5	H15	110.897
C4	C2	H8	114.542	C4	C6	H16	111.140
C4	C6	H17	110.557	C4	C6	H18	110.897
C5	C3	H9	109.624	C5	C3	H11	109.080
C6	C4	H10	109.624	C6	C4	H12	109.080
H9	C3	H11	106.362	H10	C4	H12	106.362
H13	C5	H14	108.338	H13	C5	H15	107.987
H14	C5	H15	107.801	H16	C6	H17	108.338
H16	C6	H18	107.987	H17	C6	H18	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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