CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.437800
Energy at 298.15K	-233.450206
HF Energy	-232.879841
Nuclear repulsion energy	230.393517

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 MP2=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3008	61.56
2	A	3164	3000	1.49
3	A	3157	2992	37.20
4	A	3138	2975	0.00
5	A	3086	2925	4.53
6	A	3083	2922	1.00
7	A	1694	1605	0.03
8	A	1606	1522	8.67
9	A	1602	1519	3.59
10	A	1594	1511	0.77
11	A	1488	1410	0.02
12	A	1402	1329	0.00
13	A	1359	1288	0.18
14	A	1336	1267	0.30
15	A	1136	1077	1.34
16	A	1127	1068	2.21
17	A	1020	967	0.66
18	A	994	942	0.36
19	A	846	802	1.99
20	A	800	758	0.37
21	A	540	512	0.65
22	A	329	312	0.00
23	A	220	209	0.01
24	A	195	185	0.04
25	A	33	31	0.00
26	B	3166	3001	61.15
27	B	3156	2992	4.31
28	B	3143	2979	8.56
29	B	3125	2962	3.95
30	B	3083	2922	44.83
31	B	3082	2922	30.67
32	B	1604	1521	2.67
33	B	1602	1518	7.58
34	B	1574	1492	2.57
35	B	1497	1419	7.24
36	B	1476	1399	2.17
37	B	1393	1321	3.24
38	B	1355	1284	0.25
39	B	1219	1156	0.13
40	B	1143	1083	9.10
41	B	1020	967	2.45
42	B	925	877	4.40
43	B	844	800	7.58
44	B	776	735	36.06
45	B	573	543	5.55
46	B	375	356	1.35
47	B	248	235	0.03
48	B	37	35	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37265.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35327.5 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 MP2=FULL/3-21G*

A	B	C
0.25645	0.05243	0.04992

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.673	0.903
C2	-0.012	-0.673	0.903
C3	-0.012	1.590	-0.309
C4	0.012	-1.590	-0.309
C5	-1.386	2.310	-0.435
C6	1.386	-2.310	-0.435
H7	0.006	1.191	1.864
H8	-0.006	-1.191	1.864
H9	0.190	1.024	-1.224
H10	-0.190	-1.024	-1.224
H11	0.782	2.342	-0.208
H12	-0.782	-2.342	-0.208
H13	-1.391	2.997	-1.288
H14	-2.180	1.569	-0.573
H15	-1.601	2.880	0.475
H16	1.391	-2.997	-1.288
H17	2.180	-1.569	-0.573
H18	1.601	-2.880	0.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3465	1.5205	2.5677	2.5348	3.5465	1.0910	2.0971	2.1640	2.7293	2.1479	3.3101	3.4888	2.7904	2.7672	4.4917	3.4506	3.9162
C2	1.3465		2.5677	1.5205	3.5465	2.5348	2.0971	1.0910	2.7293	2.1640	3.3101	2.1479	4.4917	3.4506	3.9162	3.4888	2.7904	2.7672
C3	1.5205	2.5677		3.1805	1.5565	4.1449	2.2092	3.5294	1.0951	2.7756	1.0979	4.0082	2.1999	2.1844	2.1919	4.8959	3.8541	4.8169
C4	2.5677	1.5205	3.1805		4.1449	1.5565	3.5294	2.2092	2.7756	1.0951	4.0082	1.0979	4.8959	3.8541	4.8169	2.1999	2.1844	2.1919
C5	2.5348	3.5465	1.5565	4.1449		5.3876	2.9111	4.4097	2.1818	3.6288	2.1802	4.6963	1.0955	1.0945	1.0954	6.0500	5.2708	6.0571
C6	3.5465	2.5348	4.1449	1.5565	5.3876		4.4097	2.9111	3.6288	2.1818	4.6963	2.1802	6.0500	5.2708	6.0571	1.0955	1.0945	1.0954
H7	1.0910	2.0971	2.2092	3.5294	2.9111	4.4097		2.3823	3.0981	3.8055	2.4937	4.1709	3.8919	3.2952	2.7139	5.4215	4.2755	4.5881
H8	2.0971	1.0910	3.5294	2.2092	4.4097	2.9111	2.3823		3.8055	3.0981	4.1709	2.4937	5.4215	4.2755	4.5881	3.8919	3.2952	2.7139
H9	2.1640	2.7293	1.0951	2.7756	2.1818	3.6288	3.0981	3.8055		2.0830	1.7666	3.6480	2.5290	2.5176	3.0888	4.1971	3.3330	4.4859
H10	2.7293	2.1640	2.7756	1.0951	3.6288	2.1818	3.8055	3.0981	2.0830		3.6480	1.7666	4.1971	3.3330	4.4859	2.5290	2.5176	3.0888
H11	2.1479	3.3101	1.0979	4.0082	2.1802	4.6963	2.4937	4.1709	1.7666	3.6480		4.9382	2.5133	3.0828	2.5364	5.4812	4.1693	5.3303
H12	3.3101	2.1479	4.0082	1.0979	4.6963	2.1802	4.1709	2.4937	3.6480	1.7666	4.9382		5.4812	4.1693	5.3303	2.5133	3.0828	2.5364
H13	3.4888	4.4917	2.1999	4.8959	1.0955	6.0500	3.8919	5.4215	2.5290	4.1971	2.5133	5.4812		1.7816	1.7792	6.6082	5.8405	6.8267
H14	2.7904	3.4506	2.1844	3.8541	1.0945	5.2708	3.2952	4.2755	2.5176	3.3330	3.0828	4.1693	1.7816		1.7757	5.8405	5.3718	5.9321
H15	2.7672	3.9162	2.1919	4.8169	1.0954	6.0571	2.7139	4.5881	3.0888	4.4859	2.5364	5.3303	1.7792	1.7757		6.8267	5.9321	6.5909
H16	4.4917	3.4888	4.8959	2.1999	6.0500	1.0955	5.4215	3.8919	4.1971	2.5290	5.4812	2.5133	6.6082	5.8405	6.8267		1.7816	1.7792
H17	3.4506	2.7904	3.8541	2.1844	5.2708	1.0945	4.2755	3.2952	3.3330	2.5176	4.1693	3.0828	5.8405	5.3718	5.9321	1.7816		1.7757
H18	3.9162	2.7672	4.8169	2.1919	6.0571	1.0954	4.5881	2.7139	4.4859	3.0888	5.3303	2.5364	6.8267	5.9321	6.5909	1.7792	1.7757

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	127.070	C1	C2	H8	118.333
C1	C3	C5	110.927	C1	C3	H9	110.603
C1	C3	H11	109.169	C2	C1	C3	127.070
C2	C1	H7	118.333	C2	C4	C6	110.927
C2	C4	H10	110.603	C2	C4	H12	109.169
C3	C1	H7	114.545	C3	C5	H13	110.908
C3	C5	H14	109.741	C3	C5	H15	110.278
C4	C2	H8	114.545	C4	C6	H16	110.908
C4	C6	H17	109.741	C4	C6	H18	110.278
C5	C3	H9	109.507	C5	C3	H11	109.225
C6	C4	H10	109.507	C6	C4	H12	109.225
H9	C3	H11	107.329	H10	C4	H12	107.329
H13	C5	H14	108.887	H13	C5	H15	108.605
H14	C5	H15	108.364	H16	C6	H17	108.887
H16	C6	H18	108.605	H17	C6	H18	108.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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