CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-235.136508
Energy at 298.15K	-235.148952
HF Energy	-234.198657
Nuclear repulsion energy	227.823893

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3117	20.71
2	A	3209	3034	5.28
3	A	3196	3021	26.84
4	A	3170	2996	43.86
5	A	3166	2993	63.56
6	A	3136	2964	56.55
7	A	3118	2948	1.46
8	A	3105	2936	2.63
9	A	3088	2919	33.78
10	A	3081	2913	81.94
11	A	3073	2905	7.83
12	A	3070	2902	4.38
13	A	1735	1640	10.03
14	A	1555	1470	5.22
15	A	1544	1460	6.19
16	A	1543	1459	1.39
17	A	1536	1452	0.73
18	A	1531	1447	1.81
19	A	1496	1415	0.72
20	A	1463	1383	2.34
21	A	1450	1371	0.54
22	A	1393	1317	0.26
23	A	1358	1284	0.66
24	A	1346	1273	0.11
25	A	1340	1267	0.54
26	A	1301	1230	3.58
27	A	1280	1210	0.14
28	A	1229	1162	0.21
29	A	1155	1092	2.02
30	A	1104	1043	0.19
31	A	1071	1012	3.26
32	A	1058	1000	1.41
33	A	1024	968	20.10
34	A	963	910	0.53
35	A	947	895	0.61
36	A	930	879	42.50
37	A	925	875	1.61
38	A	815	770	0.75
39	A	745	704	1.22
40	A	650	614	11.61
41	A	463	438	0.85
42	A	364	344	0.22
43	A	361	342	0.47
44	A	248	235	0.00
45	A	177	167	0.06
46	A	128	121	0.06
47	A	92	87	0.02
48	A	76	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37050.3 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 35027.3 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 QCISD/6-31+G**

A	B	C
0.44678	0.04155	0.04081

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.076	-0.180	-0.449
C2	2.036	-0.204	0.398
C3	0.771	0.593	0.226
C4	-0.473	-0.296	0.099
C5	-1.770	0.503	-0.040
C6	-3.005	-0.390	-0.168
H7	3.071	0.447	-1.333
H8	3.960	-0.783	-0.281
H9	2.082	-0.850	1.273
H10	0.642	1.262	1.085
H11	0.860	1.229	-0.661
H12	-0.354	-0.955	-0.768
H13	-0.543	-0.948	0.978
H14	-1.881	1.161	0.828
H15	-1.697	1.154	-0.917
H16	-3.916	0.203	-0.268
H17	-2.927	-1.038	-1.044
H18	-3.115	-1.030	0.711

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3415	2.5230	3.5929	4.9110	6.0912	1.0842	1.0824	2.0975	3.2185	2.6347	3.5308	3.9652	5.2919	4.9781	7.0051	6.0936	6.3557
C2	1.3415		1.5052	2.5284	3.8960	5.0762	2.1193	2.1201	1.0878	2.1369	2.1353	2.7632	2.7461	4.1708	4.1847	6.0033	5.2356	5.2260
C3	2.5230	1.5052		1.5344	2.5567	3.9219	2.7817	3.5092	2.2127	1.0967	1.0948	2.1561	2.1606	2.7786	2.7772	4.7294	4.2371	4.2391
C4	3.5929	2.5284	1.5344		1.5297	2.5479	3.8935	4.4751	2.8655	2.1543	2.1637	1.0955	1.0964	2.1536	2.1531	3.4986	2.8076	2.8094
C5	4.9110	3.8960	2.5567	1.5297		1.5293	5.0104	5.8768	4.2885	2.7675	2.7983	2.1584	2.1558	1.0954	1.0953	2.1789	2.1729	2.1729
C6	6.0912	5.0762	3.9219	2.5479	1.5293		6.2427	6.9764	5.3071	4.1950	4.2197	2.7762	2.7724	2.1591	2.1587	1.0918	1.0927	1.0927
H7	1.0842	2.1193	2.7817	3.8935	5.0104	6.2427		1.8466	3.0738	3.5229	2.4391	3.7430	4.5104	5.4496	4.8373	7.0716	6.1858	6.6797
H8	1.0824	2.1201	3.5092	4.4751	5.8768	6.9764	1.8466		2.4376	4.1296	3.7146	4.3441	4.6779	6.2547	6.0126	7.9371	6.9337	7.1478
H9	2.0975	1.0878	2.2127	2.8655	4.2885	5.3071	3.0738	2.4376		2.5629	3.0908	3.1796	2.6433	4.4666	4.8056	6.2818	5.5225	5.2302
H10	3.2185	2.1369	1.0967	2.1543	2.7675	4.1950	3.5229	4.1296	2.5629		1.7599	3.0559	2.5097	2.5380	3.0807	4.8710	4.7500	4.4160
H11	2.6347	2.1353	1.0948	2.1637	2.7983	4.2197	2.4391	3.7146	3.0908	1.7599		2.5010	3.0652	3.1202	2.5709	4.9012	4.4310	4.7735
H12	3.5308	2.7632	2.1561	1.0955	2.1584	2.7762	3.7430	4.3441	3.1796	3.0559	2.5010		1.7562	3.0589	2.5048	3.7789	2.5896	3.1333
H13	3.9652	2.7461	2.1606	1.0964	2.1558	2.7724	4.5104	4.6779	2.6433	2.5097	3.0652	1.7562		2.5028	3.0570	3.7757	3.1277	2.5870
H14	5.2919	4.1708	2.7786	2.1536	1.0954	2.1591	5.4496	6.2547	4.4666	2.5380	3.1202	3.0589	2.5028		1.7550	2.5021	3.0719	2.5171
H15	4.9781	4.1847	2.7772	2.1531	1.0953	2.1587	4.8373	6.0126	4.8056	3.0807	2.5709	2.5048	3.0570	1.7550		2.5007	2.5176	3.0717
H16	7.0051	6.0033	4.7294	3.4986	2.1789	1.0918	7.0716	7.9371	6.2818	4.8710	4.9012	3.7789	3.7757	2.5021	2.5007		1.7665	1.7665
H17	6.0936	5.2356	4.2371	2.8076	2.1729	1.0927	6.1858	6.9337	5.5225	4.7500	4.4310	2.5896	3.1277	3.0719	2.5176	1.7665		1.7657
H18	6.3557	5.2260	4.2391	2.8094	2.1729	1.0927	6.6797	7.1478	5.2302	4.4160	4.7735	3.1333	2.5870	2.5171	3.0717	1.7665	1.7657

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	124.723	C1	C2	H9	119.047
C2	C1	H7	121.425	C2	C1	H8	121.643
C2	C3	C4	112.570	C2	C3	H10	109.422
C2	C3	H11	109.410	C3	C2	H9	116.225
C3	C4	C5	113.109	C3	C4	H12	108.996
C3	C4	H13	109.293	C4	C3	H10	108.796
C4	C3	H11	109.628	C4	C5	C6	112.802
C4	C5	H14	109.132	C4	C5	H15	109.096
C5	C4	H12	109.493	C5	C4	H13	109.241
C5	C6	H16	111.373	C5	C6	H17	110.834
C5	C6	H18	110.835	C6	C5	H14	109.583
C6	C5	H15	109.555	H7	C1	H8	116.932
H10	C3	H11	106.848	H12	C4	H13	106.493
H14	C5	H15	106.472	H16	C6	H17	107.934
H16	C6	H18	107.925	H17	C6	H18	107.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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