CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-40.339968
Energy at 298.15K	-40.352167
HF Energy	-39.799128
Nuclear repulsion energy	129.564962

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3030	80.76
2	A	3072	2998	19.47
3	A	3067	2993	78.71
4	A	3041	2968	1.07
5	A	2987	2915	11.62
6	A	2959	2888	4.69
7	A	1641	1602	1.15
8	A	1541	1504	6.31
9	A	1523	1487	1.88
10	A	1517	1480	2.75
11	A	1440	1406	0.01
12	A	1375	1342	0.15
13	A	1304	1273	0.33
14	A	1284	1253	0.33
15	A	1096	1070	1.30
16	A	1081	1055	0.00
17	A	1005	981	0.73
18	A	917	895	0.74
19	A	829	809	0.81
20	A	768	750	0.53
21	A	525	513	0.52
22	A	311	303	0.02
23	A	202	197	0.02
24	A	181	176	0.00
25	A	44	43	0.00
26	B	3074	3001	87.06
27	B	3068	2995	64.05
28	B	3066	2992	4.50
29	B	3033	2960	14.51
30	B	2981	2909	56.91
31	B	2959	2888	88.40
32	B	1525	1489	8.49
33	B	1522	1485	6.30
34	B	1504	1468	1.53
35	B	1445	1410	7.28
36	B	1426	1392	1.86
37	B	1368	1335	5.89
38	B	1301	1270	0.22
39	B	1195	1166	0.09
40	B	1102	1076	9.55
41	B	1044	1019	1.77
42	B	900	879	3.27
43	B	810	790	4.35
44	B	734	716	51.01
45	B	552	539	3.12
46	B	346	337	1.26
47	B	224	218	0.06
48	B	26	25	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36008.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35144.1 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 MP2/CEP-121G

A	B	C
0.21261	0.05670	0.05297

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.688	1.013
C2	-0.012	-0.688	1.013
C3	-0.012	1.581	-0.238
C4	0.012	-1.581	-0.238
C5	-1.462	2.078	-0.580
C6	1.462	-2.078	-0.580
H7	0.002	1.209	1.980
H8	-0.002	-1.209	1.980
H9	0.403	1.036	-1.104
H10	-0.403	-1.036	-1.104
H11	0.641	2.456	-0.065
H12	-0.641	-2.456	-0.065
H13	-1.457	2.751	-1.455
H14	-2.115	1.216	-0.800
H15	-1.895	2.622	0.278
H16	1.457	-2.751	-1.455
H17	2.115	-1.216	-0.800
H18	1.895	-2.622	0.278

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3760	1.5375	2.5910	2.5777	3.5057	1.0989	2.1297	2.1809	2.7619	2.1640	3.3870	3.5365	2.8446	2.8140	4.4726	3.3663	3.8780
C2	1.3760		2.5910	1.5375	3.5057	2.5777	2.1297	1.0989	2.7619	2.1809	3.3870	2.1640	4.4726	3.3663	3.8780	3.5365	2.8446	2.8140
C3	1.5375	2.5910		3.1621	1.5701	3.9598	2.2493	3.5648	1.1040	2.7844	1.1056	4.0892	2.2216	2.2065	2.2119	4.7335	3.5585	4.6442
C4	2.5910	1.5375	3.1621		3.9598	1.5701	3.5648	2.2493	2.7844	1.1040	4.0892	1.1056	4.7335	3.5585	4.6442	2.2216	2.2065	2.2119
C5	2.5777	3.5057	1.5701	3.9598		5.0817	3.0748	4.4152	2.1993	3.3312	2.1977	4.6365	1.1039	1.1036	1.1041	5.7101	4.8674	5.8390
C6	3.5057	2.5777	3.9598	1.5701	5.0817		4.4152	3.0748	3.3312	2.1993	4.6365	2.1977	5.7101	4.8674	5.8390	1.1039	1.1036	1.1041
H7	1.0989	2.1297	2.2493	3.5648	3.0748	4.4152		2.4190	3.1150	3.8368	2.4785	4.2463	4.0382	3.4948	2.9142	5.4408	4.2515	4.5999
H8	2.1297	1.0989	3.5648	2.2493	4.4152	3.0748	2.4190		3.8368	3.1150	4.2463	2.4785	5.4408	4.2515	4.5999	4.0382	3.4948	2.9142
H9	2.1809	2.7619	1.1040	2.7844	2.1993	3.3312	3.1150	3.8368		2.2239	1.7753	3.7902	2.5535	2.5421	3.1148	3.9470	2.8453	4.1857
H10	2.7619	2.1809	2.7844	1.1040	3.3312	2.1993	3.8368	3.1150	2.2239		3.7902	1.7753	3.9470	2.8453	4.1857	2.5535	2.5421	3.1148
H11	2.1640	3.3870	1.1056	4.0892	2.1977	4.6365	2.4785	4.2463	1.7753	3.7902		5.0763	2.5336	3.1099	2.5639	5.4508	4.0243	5.2417
H12	3.3870	2.1640	4.0892	1.1056	4.6365	2.1977	4.2463	2.4785	3.7902	1.7753	5.0763		5.4508	4.0243	5.2417	2.5336	3.1099	2.5639
H13	3.5365	4.4726	2.2216	4.7335	1.1039	5.7101	4.0382	5.4408	2.5535	3.9470	2.5336	5.4508		1.7941	1.7920	6.2258	5.3777	6.5654
H14	2.8446	3.3663	2.2065	3.5585	1.1036	4.8674	3.4948	4.2515	2.5421	2.8453	3.1099	4.0243	1.7941		1.7855	5.3777	4.8786	5.6539
H15	2.8140	3.8780	2.2119	4.6442	1.1041	5.8390	2.9142	4.5999	3.1148	4.1857	2.5639	5.2417	1.7920	1.7855		6.5654	5.6539	6.4699
H16	4.4726	3.5365	4.7335	2.2216	5.7101	1.1039	5.4408	4.0382	3.9470	2.5535	5.4508	2.5336	6.2258	5.3777	6.5654		1.7941	1.7920
H17	3.3663	2.8446	3.5585	2.2065	4.8674	1.1036	4.2515	3.4948	2.8453	2.5421	4.0243	3.1099	5.3777	4.8786	5.6539	1.7941		1.7855
H18	3.8780	2.8140	4.6442	2.2119	5.8390	1.1041	4.5999	2.9142	4.1857	3.1148	5.2417	2.5639	6.5654	5.6539	6.4699	1.7920	1.7855

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	125.485	C1	C2	H8	118.323
C1	C3	C5	112.090	C1	C3	H9	110.226
C1	C3	H11	108.814	C2	C1	C3	125.485
C2	C1	H7	118.323	C2	C4	C6	112.090
C2	C4	H10	110.226	C2	C4	H12	108.814
C3	C1	H7	116.128	C3	C5	H13	111.169
C3	C5	H14	110.004	C3	C5	H15	110.399
C4	C2	H8	116.128	C4	C6	H16	111.169
C4	C6	H17	110.004	C4	C6	H18	110.399
C5	C3	H9	109.429	C5	C3	H11	109.214
C6	C4	H10	109.429	C6	C4	H12	109.214
H9	C3	H11	106.924	H10	C4	H12	106.924
H13	C5	H14	108.725	H13	C5	H15	108.509
H14	C5	H15	107.953	H16	C6	H17	108.725
H16	C6	H18	108.509	H17	C6	H18	107.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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