CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-233.426784
Energy at 298.15K	-233.439307
HF Energy	-232.879284
Nuclear repulsion energy	226.431804

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3106	19.10
2	A	3173	3028	4.47
3	A	3160	3017	30.28
4	A	3156	3013	44.19
5	A	3153	3009	31.05
6	A	3132	2989	25.58
7	A	3110	2969	0.58
8	A	3099	2958	2.04
9	A	3080	2940	49.40
10	A	3079	2939	18.98
11	A	3069	2930	5.15
12	A	3061	2922	7.38
13	A	1691	1614	4.13
14	A	1607	1534	4.83
15	A	1603	1530	6.71
16	A	1595	1522	2.50
17	A	1584	1512	0.26
18	A	1574	1502	2.08
19	A	1533	1463	0.80
20	A	1492	1424	3.47
21	A	1430	1365	0.64
22	A	1406	1342	0.79
23	A	1396	1333	0.38
24	A	1383	1320	0.23
25	A	1373	1310	0.52
26	A	1336	1275	0.09
27	A	1313	1253	0.19
28	A	1243	1186	0.45
29	A	1160	1107	4.79
30	A	1100	1050	5.71
31	A	1053	1005	3.55
32	A	1048	1001	13.13
33	A	1006	960	1.04
34	A	983	939	2.83
35	A	959	916	35.86
36	A	952	908	7.68
37	A	902	861	1.23
38	A	834	796	0.74
39	A	756	722	4.07
40	A	662	632	11.94
41	A	469	448	0.80
42	A	373	356	0.43
43	A	361	345	0.11
44	A	256	244	0.00
45	A	181	173	0.02
46	A	131	125	0.06
47	A	96	91	0.00
48	A	71	68	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37217.9 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35524.5 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 MP2/3-21G

A	B	C
0.42166	0.04142	0.04062

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.057	-0.293	-0.439
C2	2.057	-0.112	0.439
C3	0.783	0.661	0.146
C4	-0.464	-0.270	0.151
C5	-1.781	0.500	-0.116
C6	-3.013	-0.440	-0.113
H7	3.023	0.141	-1.436
H8	3.941	-0.873	-0.195
H9	2.120	-0.563	1.429
H10	0.640	1.450	0.898
H11	0.866	1.146	-0.837
H12	-0.329	-1.043	-0.617
H13	-0.532	-0.779	1.123
H14	-1.905	1.274	0.653
H15	-1.706	1.009	-1.085
H16	-3.936	0.120	-0.304
H17	-2.907	-1.207	-0.888
H18	-3.107	-0.941	0.857

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3426	2.5345	3.5695	4.9124	6.0806	1.0876	1.0859	2.1080	3.2656	2.6508	3.4724	3.9437	5.3162	4.9797	7.0056	6.0496	6.3313
C2	1.3426		1.5193	2.5418	3.9254	5.1108	2.1240	2.1284	1.0905	2.1585	2.1514	2.7701	2.7593	4.2026	4.2122	6.0428	5.2532	5.2462
C3	2.5345	1.5193		1.5559	2.5815	3.9610	2.7912	3.5280	2.2215	1.0992	1.0988	2.1729	2.1810	2.8025	2.7985	4.7703	4.2626	4.2659
C4	3.5695	2.5418	1.5559		1.5488	2.5691	3.8529	4.4592	2.8970	2.1761	2.1796	1.0978	1.0988	2.1710	2.1703	3.5234	2.8154	2.8165
C5	4.9124	3.9254	2.5815	1.5488		1.5503	4.9945	5.8846	4.3276	2.7910	2.8183	2.1769	2.1747	1.0979	1.0978	2.1964	2.1861	2.1863
C6	6.0806	5.1108	3.9610	2.5691	1.5503		6.2069	6.9685	5.3612	4.2360	4.2533	2.7970	2.7931	2.1806	2.1801	1.0956	1.0957	1.0958
H7	1.0876	2.1240	2.7912	3.8529	4.9945	6.2069		1.8476	3.0860	3.5827	2.4536	3.6482	4.4755	5.4705	4.8209	7.0499	6.1055	6.6332
H8	1.0859	2.1284	3.5280	4.4592	5.8846	6.9685	1.8476		2.4600	4.1817	3.7344	4.2943	4.6637	6.2850	6.0191	7.9398	6.8908	7.1260
H9	2.1080	1.0905	2.2215	2.8970	4.3276	5.3612	3.0860	2.4600		2.5544	3.1031	3.2270	2.6777	4.4915	4.8409	6.3354	5.5721	5.2709
H10	3.2656	2.1585	1.0992	2.1761	2.7910	4.2360	3.5827	4.1817	2.5544		1.7754	3.0740	2.5286	2.5626	3.1039	4.9145	4.7782	4.4449
H11	2.6508	2.1514	1.0988	2.1796	2.8183	4.2533	2.4536	3.7344	3.1031	1.7754		2.5039	3.0823	3.1484	2.5882	4.9390	4.4469	4.7965
H12	3.4724	2.7701	2.1729	1.0978	2.1769	2.7970	3.6482	4.2943	3.2270	3.0740	2.5039		1.7712	3.0763	2.5153	3.8022	2.5969	3.1459
H13	3.9437	2.7593	2.1810	1.0988	2.1747	2.7931	4.4755	4.6637	2.6777	2.5286	3.0823	1.7712		2.5143	3.0746	3.7988	3.1412	2.5935
H14	5.3162	4.2026	2.8025	2.1710	1.0979	2.1806	5.4705	6.2850	4.4915	2.5626	3.1484	3.0763	2.5143		1.7695	2.5245	3.0881	2.5284
H15	4.9797	4.2122	2.7985	2.1703	1.0978	2.1801	4.8209	6.0191	4.8409	3.1039	2.5882	2.5153	3.0746	1.7695		2.5238	2.5279	3.0879
H16	7.0056	6.0428	4.7703	3.5234	2.1964	1.0956	7.0499	7.9398	6.3354	4.9145	4.9390	3.8022	3.7988	2.5245	2.5238		1.7779	1.7779
H17	6.0496	5.2532	4.2626	2.8154	2.1861	1.0957	6.1055	6.8908	5.5721	4.7782	4.4469	2.5969	3.1412	3.0881	2.5279	1.7779		1.7767
H18	6.3313	5.2462	4.2659	2.8165	2.1863	1.0958	6.6332	7.1260	5.2709	4.4449	4.7965	3.1459	2.5935	2.5284	3.0879	1.7779	1.7767

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.533	C1	C2	H9	119.726
C2	C1	H7	121.497	C2	C1	H8	122.066
C2	C3	C4	111.489	C2	C3	H10	110.007
C2	C3	H11	109.469	C3	C2	H9	115.717
C3	C4	C5	112.502	C3	C4	H12	108.709
C3	C4	H13	109.274	C4	C3	H10	108.877
C4	C3	H11	109.170	C4	C5	C6	111.990
C4	C5	H14	109.037	C4	C5	H15	108.985
C5	C4	H12	109.491	C5	C4	H13	109.263
C5	C6	H16	111.054	C5	C6	H17	110.235
C5	C6	H18	110.245	C6	C5	H14	109.674
C6	C5	H15	109.644	H7	C1	H8	116.437
H10	C3	H11	107.748	H12	C4	H13	107.472
H14	C5	H15	107.396	H16	C6	H17	108.456
H16	C6	H18	108.449	H17	C6	H18	108.327

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: MP2/3-21G

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 (hex-1-ene)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)