CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-233.499452
Energy at 298.15K	-233.511863
HF Energy	-232.877950
Nuclear repulsion energy	225.639955

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3066	21.82
2	A	3117	2996	4.67
3	A	3104	2984	24.85
4	A	3088	2968	63.67
5	A	3085	2965	35.17
6	A	3068	2949	19.50
7	A	3047	2928	0.30
8	A	3037	2919	3.60
9	A	3021	2903	61.59
10	A	3020	2902	12.47
11	A	3012	2895	2.08
12	A	3007	2890	7.23
13	A	1689	1623	4.26
14	A	1583	1521	5.31
15	A	1578	1517	6.31
16	A	1572	1511	2.20
17	A	1562	1502	0.21
18	A	1554	1494	1.83
19	A	1514	1455	0.91
20	A	1474	1417	3.35
21	A	1417	1362	0.59
22	A	1394	1339	0.69
23	A	1378	1324	0.35
24	A	1365	1312	0.22
25	A	1355	1303	0.56
26	A	1323	1272	0.09
27	A	1295	1245	0.16
28	A	1227	1179	0.39
29	A	1144	1100	3.90
30	A	1087	1045	4.64
31	A	1037	996	0.21
32	A	1025	985	14.38
33	A	991	952	0.62
34	A	970	933	2.76
35	A	948	911	34.12
36	A	938	901	6.23
37	A	887	852	1.14
38	A	822	790	0.63
39	A	746	717	3.63
40	A	648	622	10.67
41	A	465	447	0.71
42	A	367	353	0.42
43	A	357	343	0.08
44	A	249	239	0.00
45	A	178	171	0.02
46	A	127	123	0.05
47	A	94	90	0.00
48	A	69	67	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36612.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35187.8 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/3-21G*

A	B	C
0.42328	0.04103	0.04025

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.076	-0.262	-0.446
C2	2.064	-0.142	0.430
C3	0.784	0.648	0.172
C4	-0.468	-0.281	0.138
C5	-1.787	0.507	-0.094
C6	-3.027	-0.431	-0.131
H7	3.053	0.233	-1.419
H8	3.965	-0.853	-0.228
H9	2.115	-0.654	1.396
H10	0.645	1.405	0.962
H11	0.868	1.180	-0.790
H12	-0.338	-1.024	-0.665
H13	-0.538	-0.834	1.090
H14	-1.908	1.251	0.710
H15	-1.712	1.060	-1.045
H16	-3.951	0.142	-0.297
H17	-2.924	-1.167	-0.942
H18	-3.121	-0.975	0.820

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3442	2.5424	3.5920	4.9357	6.1137	1.0916	1.0900	2.1143	3.2667	2.6599	3.5047	3.9679	5.3351	5.0033	7.0404	6.0881	6.3654
C2	1.3442		1.5263	2.5524	3.9398	5.1298	2.1302	2.1339	1.0942	2.1658	2.1607	2.7828	2.7712	4.2180	4.2282	6.0652	5.2734	5.2658
C3	2.5424	1.5263		1.5600	2.5883	3.9726	2.8019	3.5404	2.2285	1.1031	1.1023	2.1809	2.1877	2.8103	2.8072	4.7851	4.2761	4.2787
C4	3.5920	2.5524	1.5600		1.5540	2.5775	3.8843	4.4850	2.8973	2.1828	2.1869	1.1017	1.1028	2.1790	2.1785	3.5355	2.8251	2.8260
C5	4.9357	3.9398	2.5883	1.5540		1.5557	5.0253	5.9122	4.3351	2.7995	2.8254	2.1842	2.1820	1.1020	1.1019	2.2043	2.1944	2.1946
C6	6.1137	5.1298	3.9726	2.5775	1.5557		6.2507	7.0059	5.3688	4.2490	4.2662	2.8055	2.8020	2.1882	2.1879	1.0997	1.1002	1.1002
H7	1.0916	2.1302	2.8019	3.8843	5.0253	6.2507		1.8523	3.0966	3.5832	2.4633	3.6942	4.5083	5.4933	4.8510	7.0942	6.1576	6.6781
H8	1.0900	2.1339	3.5404	4.4850	5.9122	7.0059	1.8523		2.4696	4.1879	3.7478	4.3287	4.6917	6.3086	6.0466	7.9791	6.9333	7.1646
H9	2.1143	1.0942	2.2285	2.8973	4.3351	5.3688	3.0966	2.4696		2.5669	3.1143	3.2253	2.6762	4.5036	4.8520	6.3480	5.5785	5.2775
H10	3.2667	2.1658	1.1031	2.1828	2.7995	4.2490	3.5832	4.1879	2.5669		1.7805	3.0851	2.5356	2.5701	3.1152	4.9303	4.7940	4.4581
H11	2.6599	2.1607	1.1023	2.1869	2.8254	4.2662	2.4633	3.7478	3.1143	1.7805		2.5156	3.0928	3.1556	2.5952	4.9541	4.4622	4.8117
H12	3.5047	2.7828	2.1809	1.1017	2.1842	2.8055	3.6942	4.3287	3.2253	3.0851	2.5156		1.7769	3.0874	2.5251	3.8148	2.6049	3.1556
H13	3.9679	2.7712	2.1877	1.1028	2.1820	2.8020	4.5083	4.6917	2.6762	2.5356	3.0928	1.7769		2.5234	3.0858	3.8115	3.1517	2.6015
H14	5.3351	4.2180	2.8103	2.1790	1.1020	2.1882	5.4933	6.3086	4.5036	2.5701	3.1556	3.0874	2.5234		1.7757	2.5334	3.0997	2.5379
H15	5.0033	4.2282	2.8072	2.1785	1.1019	2.1879	4.8510	6.0466	4.8520	3.1152	2.5952	2.5251	3.0858	1.7757		2.5328	2.5376	3.0995
H16	7.0404	6.0652	4.7851	3.5355	2.2043	1.0997	7.0942	7.9791	6.3480	4.9303	4.9541	3.8148	3.8115	2.5334	2.5328		1.7849	1.7849
H17	6.0881	5.2734	4.2761	2.8251	2.1944	1.1002	6.1576	6.9333	5.5785	4.7940	4.4622	2.6049	3.1517	3.0997	2.5376	1.7849		1.7835
H18	6.3654	5.2658	4.2787	2.8260	2.1946	1.1002	6.6781	7.1646	5.2775	4.4581	4.8117	3.1556	2.6015	2.5379	3.0995	1.7849	1.7835

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	124.556	C1	C2	H9	119.899
C2	C1	H7	121.641	C2	C1	H8	122.142
C2	C3	C4	111.580	C2	C3	H10	109.860
C2	C3	H11	109.510	C3	C2	H9	115.527
C3	C4	C5	112.441	C3	C4	H12	108.823
C3	C4	H13	109.283	C4	C3	H10	108.888
C4	C3	H11	109.246	C4	C5	C6	111.963
C4	C5	H14	109.069	C4	C5	H15	109.031
C5	C4	H12	109.489	C5	C4	H13	109.255
C5	C6	H16	111.056	C5	C6	H17	110.252
C5	C6	H18	110.257	C6	C5	H14	109.663
C6	C5	H15	109.638	H7	C1	H8	116.217
H10	C3	H11	107.670	H12	C4	H13	107.421
H14	C5	H15	107.362	H16	C6	H17	108.456
H16	C6	H18	108.448	H17	C6	H18	108.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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