CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-235.114785
Energy at 298.15K	-235.127188
HF Energy	-234.215870
Nuclear repulsion energy	227.431177

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3087	22.50
2	A	3141	3008	5.68
3	A	3129	2996	28.99
4	A	3106	2974	43.51
5	A	3104	2972	70.65
6	A	3080	2948	45.71
7	A	3061	2931	1.59
8	A	3049	2919	3.48
9	A	3031	2902	33.70
10	A	3028	2899	78.69
11	A	3020	2892	4.35
12	A	3018	2890	3.42
13	A	1719	1646	8.68
14	A	1542	1477	9.81
15	A	1530	1465	7.98
16	A	1530	1465	2.10
17	A	1521	1456	1.00
18	A	1519	1454	1.69
19	A	1473	1410	1.89
20	A	1449	1387	4.67
21	A	1434	1373	0.29
22	A	1378	1319	0.19
23	A	1358	1300	0.49
24	A	1342	1285	0.23
25	A	1331	1275	0.69
26	A	1286	1232	0.72
27	A	1273	1218	0.08
28	A	1219	1167	0.28
29	A	1145	1096	2.76
30	A	1096	1050	0.19
31	A	1066	1021	3.95
32	A	1053	1008	1.31
33	A	1012	969	18.71
34	A	957	916	0.88
35	A	940	900	0.89
36	A	919	880	1.39
37	A	909	870	43.07
38	A	805	771	0.79
39	A	729	698	2.66
40	A	646	618	11.31
41	A	462	442	0.86
42	A	363	348	0.60
43	A	362	347	0.05
44	A	246	236	0.00
45	A	178	170	0.03
46	A	126	121	0.03
47	A	90	86	0.01
48	A	75	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36537.2 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 34980.7 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/6-311G*

A	B	C
0.44154	0.04153	0.04078

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.072	-0.203	-0.448
C2	2.040	-0.185	0.407
C3	0.772	0.606	0.210
C4	-0.470	-0.292	0.110
C5	-1.771	0.501	-0.053
C6	-3.006	-0.399	-0.159
H7	3.063	0.386	-1.365
H8	3.960	-0.802	-0.260
H9	2.092	-0.792	1.314
H10	0.642	1.305	1.051
H11	0.859	1.220	-0.699
H12	-0.347	-0.978	-0.741
H13	-0.538	-0.923	1.009
H14	-1.885	1.186	0.800
H15	-1.698	1.134	-0.950
H16	-3.924	0.189	-0.277
H17	-2.927	-1.074	-1.020
H18	-3.119	-1.019	0.740

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3398	2.5252	3.5871	4.9099	6.0877	1.0896	1.0879	2.1008	3.2284	2.6425	3.5184	3.9594	5.2972	4.9789	7.0085	6.0891	6.3563
C2	1.3398		1.5076	2.5304	3.8997	5.0819	2.1238	2.1239	1.0936	2.1421	2.1422	2.7654	2.7491	4.1765	4.1895	6.0144	5.2443	5.2365
C3	2.5252	1.5076		1.5361	2.5588	3.9264	2.7887	3.5168	2.2181	1.1014	1.0994	2.1603	2.1670	2.7831	2.7789	4.7390	4.2450	4.2496
C4	3.5871	2.5304	1.5361		1.5317	2.5516	3.8884	4.4750	2.8758	2.1619	2.1692	1.1001	1.1011	2.1593	2.1588	3.5078	2.8151	2.8177
C5	4.9099	3.8997	2.5588	1.5317		1.5312	5.0105	5.8810	4.2974	2.7733	2.8023	2.1651	2.1622	1.1002	1.1001	2.1862	2.1799	2.1801
C6	6.0877	5.0819	3.9264	2.5516	1.5312		6.2371	6.9780	5.3211	4.2042	4.2248	2.7823	2.7794	2.1651	2.1646	1.0967	1.0974	1.0975
H7	1.0896	2.1238	2.7887	3.8884	5.0105	6.2371		1.8541	3.0837	3.5413	2.4489	3.7258	4.5078	5.4601	4.8373	7.0736	6.1753	6.6798
H8	1.0879	2.1239	3.5168	4.4750	5.8810	6.9780	1.8541		2.4426	4.1431	3.7278	4.3377	4.6754	6.2645	6.0197	7.9456	6.9344	7.1523
H9	2.1008	1.0936	2.2181	2.8758	4.2974	5.3211	3.0837	2.4426		2.5633	3.1018	3.1957	2.6517	4.4722	4.8168	6.2997	5.5432	5.2475
H10	3.2284	2.1421	1.1014	2.1619	2.7733	4.2042	3.5413	4.1431	2.5633		1.7649	3.0667	2.5224	2.5428	3.0836	4.8842	4.7637	4.4319
H11	2.6425	2.1422	1.0994	2.1692	2.8023	4.2248	2.4489	3.7278	3.1018	1.7649		2.5078	3.0761	3.1269	2.5709	4.9106	4.4388	4.7858
H12	3.5184	2.7654	2.1603	1.1001	2.1651	2.7823	3.7258	4.3377	3.1957	3.0667	2.5078		1.7613	3.0699	2.5155	3.7904	2.5967	3.1428
H13	3.9594	2.7491	2.1670	1.1011	2.1622	2.7794	4.5078	4.6754	2.6517	2.5224	3.0761	1.7613		2.5117	3.0680	3.7882	3.1380	2.5960
H14	5.2972	4.1765	2.7831	2.1593	1.1002	2.1651	5.4601	6.2645	4.4722	2.5428	3.1269	3.0699	2.5117		1.7602	2.5115	3.0836	2.5271
H15	4.9789	4.1895	2.7789	2.1588	1.1001	2.1646	4.8373	6.0197	4.8168	3.0836	2.5709	2.5155	3.0680	1.7602		2.5095	2.5280	3.0833
H16	7.0085	6.0144	4.7390	3.5078	2.1862	1.0967	7.0736	7.9456	6.2997	4.8842	4.9106	3.7904	3.7882	2.5115	2.5095		1.7725	1.7724
H17	6.0891	5.2443	4.2450	2.8151	2.1799	1.0974	6.1753	6.9344	5.5432	4.7637	4.4388	2.5967	3.1380	3.0836	2.5280	1.7725		1.7720
H18	6.3563	5.2365	4.2496	2.8177	2.1801	1.0975	6.6798	7.1523	5.2475	4.4319	4.7858	3.1428	2.5960	2.5271	3.0833	1.7724	1.7720

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	124.853	C1	C2	H9	119.032
C2	C1	H7	121.551	C2	C1	H8	121.709
C2	C3	C4	112.473	C2	C3	H10	109.389
C2	C3	H11	109.516	C3	C2	H9	116.109
C3	C4	C5	113.042	C3	C4	H12	108.940
C3	C4	H13	109.400	C4	C3	H10	108.990
C4	C3	H11	109.673	C4	C5	C6	112.831
C4	C5	H14	109.157	C4	C5	H15	109.127
C5	C4	H12	109.614	C5	C4	H13	109.330
C5	C6	H16	111.522	C5	C6	H17	110.977
C5	C6	H18	110.988	C6	C5	H14	109.644
C6	C5	H15	109.608	H7	C1	H8	116.740
H10	C3	H11	106.625	H12	C4	H13	106.289
H14	C5	H15	106.260	H16	C6	H17	107.765
H16	C6	H18	107.753	H17	C6	H18	107.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

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