CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.081210
Energy at 298.15K	-235.093712
HF Energy	-234.194138
Nuclear repulsion energy	228.846972

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3120	16.29
2	A	3241	3029	4.58
3	A	3226	3015	23.42
4	A	3224	3013	31.67
5	A	3222	3011	39.60
6	A	3183	2974	52.17
7	A	3166	2958	0.59
8	A	3155	2948	1.32
9	A	3127	2921	31.42
10	A	3120	2916	53.05
11	A	3111	2907	10.17
12	A	3104	2900	7.08
13	A	1741	1627	4.88
14	A	1570	1467	3.38
15	A	1563	1460	5.58
16	A	1557	1455	1.09
17	A	1546	1444	0.39
18	A	1538	1437	1.70
19	A	1502	1403	0.73
20	A	1468	1371	1.71
21	A	1446	1351	0.58
22	A	1393	1302	0.75
23	A	1372	1282	0.49
24	A	1355	1266	0.14
25	A	1349	1261	0.72
26	A	1301	1216	3.14
27	A	1289	1204	0.09
28	A	1235	1154	0.26
29	A	1162	1086	2.24
30	A	1113	1040	0.19
31	A	1079	1009	3.66
32	A	1067	997	1.59
33	A	1045	977	13.60
34	A	973	909	0.93
35	A	951	889	0.93
36	A	934	873	1.21
37	A	933	871	33.33
38	A	818	764	0.60
39	A	751	702	2.37
40	A	659	616	8.41
41	A	465	434	0.93
42	A	366	342	0.16
43	A	364	341	0.32
44	A	261	244	0.00
45	A	180	168	0.02
46	A	132	123	0.04
47	A	95	89	0.01
48	A	75	70	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37432.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34976.4 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/6-31G**

A	B	C
0.44172	0.04213	0.04138

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.045	-0.226	-0.448
C2	2.028	-0.163	0.417
C3	0.770	0.616	0.194
C4	-0.465	-0.283	0.122
C5	-1.760	0.496	-0.071
C6	-2.984	-0.407	-0.147
H7	3.020	0.319	-1.382
H8	3.925	-0.817	-0.248
H9	2.088	-0.726	1.344
H10	0.633	1.338	1.004
H11	0.857	1.191	-0.731
H12	-0.339	-0.993	-0.698
H13	-0.534	-0.877	1.037
H14	-1.877	1.205	0.751
H15	-1.687	1.091	-0.984
H16	-3.897	0.169	-0.285
H17	-2.899	-1.105	-0.978
H18	-3.092	-0.990	0.767

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3365	2.5086	3.5560	4.8734	6.0390	1.0813	1.0797	2.0918	3.2197	2.6215	3.4784	3.9286	5.2638	4.9403	6.9547	6.0317	6.3021
C2	1.3365		1.4967	2.5135	3.8764	5.0500	2.1104	2.1141	1.0854	2.1314	2.1271	2.7454	2.7306	4.1516	4.1639	5.9761	5.2070	5.1981
C3	2.5086	1.4967		1.5291	2.5472	3.9062	2.7624	3.4934	2.2047	1.0937	1.0921	2.1482	2.1540	2.7687	2.7656	4.7130	4.2189	4.2217
C4	3.5560	2.5135	1.5291		1.5236	2.5366	3.8428	4.4382	2.8649	2.1472	2.1556	1.0924	1.0933	2.1457	2.1454	3.4856	2.7949	2.7959
C5	4.8734	3.8764	2.5472	1.5236		1.5228	4.9597	5.8381	4.2785	2.7559	2.7873	2.1518	2.1487	1.0922	1.0921	2.1721	2.1639	2.1640
C6	6.0390	5.0500	3.9062	2.5366	1.5228		6.1727	6.9226	5.2963	4.1781	4.2013	2.7650	2.7617	2.1521	2.1517	1.0883	1.0890	1.0890
H7	1.0813	2.1104	2.7624	3.8428	4.9597	6.1727		1.8431	3.0641	3.5246	2.4211	3.6703	4.4620	5.4140	4.7861	7.0048	6.1013	6.6094
H8	1.0797	2.1141	3.4934	4.4382	5.8381	6.9226	1.8431		2.4325	4.1288	3.6987	4.2918	4.6410	6.2255	5.9732	7.8845	6.8695	7.0925
H9	2.0918	1.0854	2.2047	2.8649	4.2785	5.2963	3.0641	2.4325		2.5481	3.0813	3.1830	2.6440	4.4504	4.7926	6.2672	5.5141	5.2186
H10	3.2197	2.1314	1.0937	2.1472	2.7559	4.1781	3.5246	4.1288	2.5481		1.7549	3.0457	2.5038	2.5267	3.0649	4.8532	4.7303	4.3992
H11	2.6215	2.1271	1.0921	2.1556	2.7873	4.2013	2.4211	3.6987	3.0813	1.7549		2.4903	3.0554	3.1096	2.5583	4.8830	4.4094	4.7533
H12	3.4784	2.7454	2.1482	1.0924	2.1518	2.7650	3.6703	4.2918	3.1830	3.0457	2.4903		1.7501	3.0494	2.4985	3.7657	2.5778	3.1186
H13	3.9286	2.7306	2.1540	1.0933	2.1487	2.7617	4.4620	4.6410	2.6440	2.5038	3.0554	1.7501		2.4946	3.0474	3.7623	3.1156	2.5749
H14	5.2638	4.1516	2.7687	2.1457	1.0922	2.1521	5.4140	6.2255	4.4504	2.5267	3.1096	3.0494	2.4946		1.7484	2.4956	3.0615	2.5092
H15	4.9403	4.1639	2.7656	2.1454	1.0921	2.1517	4.7861	5.9732	4.7926	3.0649	2.5583	2.4985	3.0474	1.7484		2.4947	2.5091	3.0612
H16	6.9547	5.9761	4.7130	3.4856	2.1721	1.0883	7.0048	7.8845	6.2672	4.8532	4.8830	3.7657	3.7623	2.4956	2.4947		1.7606	1.7605
H17	6.0317	5.2070	4.2189	2.7949	2.1639	1.0890	6.1013	6.8695	5.5141	4.7303	4.4094	2.5778	3.1156	3.0615	2.5091	1.7606		1.7593
H18	6.3021	5.1981	4.2217	2.7959	2.1640	1.0890	6.6094	7.0925	5.2186	4.3992	4.7533	3.1186	2.5749	2.5092	3.0612	1.7605	1.7593

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	124.512	C1	C2	H9	119.113
C2	C1	H7	121.224	C2	C1	H8	121.722
C2	C3	C4	112.334	C2	C3	H10	109.759
C2	C3	H11	109.509	C3	C2	H9	116.361
C3	C4	C5	113.111	C3	C4	H12	108.918
C3	C4	H13	109.324	C4	C3	H10	108.766
C4	C3	H11	109.511	C4	C5	C6	112.750
C4	C5	H14	109.116	C4	C5	H15	109.100
C5	C4	H12	109.579	C5	C4	H13	109.290
C5	C6	H16	111.499	C5	C6	H17	110.802
C5	C6	H18	110.808	C6	C5	H14	109.676
C6	C5	H15	109.645	H7	C1	H8	117.054
H10	C3	H11	106.805	H12	C4	H13	106.398
H14	C5	H15	106.347	H16	C6	H17	107.919
H16	C6	H18	107.911	H17	C6	H18	107.754

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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 (hex-1-ene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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