CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-234.175087
Energy at 298.15K	-234.187571
HF Energy	-233.989063
Nuclear repulsion energy	227.054775

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 B2PLYP=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3252	19.70
2	A	3173	3173	4.34
3	A	3161	3161	23.79
4	A	3141	3141	62.33
5	A	3138	3138	34.68
6	A	3120	3120	20.12
7	A	3097	3097	0.69
8	A	3088	3088	5.86
9	A	3071	3071	48.79
10	A	3069	3069	26.06
11	A	3061	3061	1.06
12	A	3053	3053	9.60
13	A	1712	1712	7.23
14	A	1592	1592	6.18
15	A	1588	1588	7.69
16	A	1579	1579	3.17
17	A	1568	1568	0.26
18	A	1559	1559	2.30
19	A	1524	1524	1.03
20	A	1481	1481	4.13
21	A	1418	1418	0.84
22	A	1399	1399	0.83
23	A	1387	1387	0.44
24	A	1376	1376	0.18
25	A	1366	1366	0.40
26	A	1333	1333	0.13
27	A	1302	1302	0.29
28	A	1235	1235	0.44
29	A	1155	1155	4.95
30	A	1096	1096	6.78
31	A	1054	1054	9.86
32	A	1048	1048	2.40
33	A	1007	1007	0.51
34	A	979	979	14.13
35	A	970	970	35.52
36	A	952	952	4.24
37	A	904	904	1.46
38	A	831	831	1.00
39	A	758	758	4.64
40	A	662	662	12.43
41	A	470	470	0.95
42	A	369	369	0.51
43	A	362	362	0.08
44	A	250	250	0.00
45	A	181	181	0.02
46	A	131	131	0.07
47	A	93	93	0.01
48	A	72	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37092.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37092.6 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 B2PLYP=FULL/3-21G*

A	B	C
0.43314	0.04148	0.04069

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.065	-0.234	-0.444
C2	2.047	-0.164	0.417
C3	0.781	0.631	0.191
C4	-0.467	-0.288	0.120
C5	-1.776	0.507	-0.077
C6	-3.011	-0.417	-0.141
H7	3.051	0.310	-1.383
H8	3.946	-0.832	-0.245
H9	2.091	-0.723	1.349
H10	0.641	1.348	1.011
H11	0.864	1.203	-0.740
H12	-0.339	-0.995	-0.708
H13	-0.537	-0.876	1.044
H14	-1.891	1.219	0.749
H15	-1.705	1.091	-1.002
H16	-3.929	0.160	-0.282
H17	-2.917	-1.123	-0.973
H18	-3.106	-0.993	0.785

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3347	2.5239	3.5771	4.9107	6.0861	1.0853	1.0837	2.0989	3.2399	2.6446	3.4980	3.9492	5.3004	4.9815	7.0069	6.0706	6.3371
C2	1.3347		1.5126	2.5353	3.9131	5.0956	2.1150	2.1187	1.0881	2.1490	2.1463	2.7663	2.7527	4.1873	4.2034	6.0262	5.2439	5.2321
C3	2.5239	1.5126		1.5515	2.5734	3.9481	2.7820	3.5145	2.2117	1.0978	1.0960	2.1694	2.1753	2.7917	2.7951	4.7570	4.2550	4.2533
C4	3.5771	2.5353	1.5515		1.5440	2.5605	3.8727	4.4617	2.8714	2.1678	2.1759	1.0958	1.0970	2.1666	2.1663	3.5140	2.8094	2.8106
C5	4.9107	3.9131	2.5734	1.5440		1.5445	5.0047	5.8790	4.3011	2.7803	2.8094	2.1720	2.1688	1.0963	1.0962	2.1909	2.1822	2.1821
C6	6.0861	5.0956	3.9481	2.5605	1.5445		6.2310	6.9703	5.3240	4.2168	4.2429	2.7915	2.7814	2.1737	2.1736	1.0939	1.0943	1.0944
H7	1.0853	2.1150	2.7820	3.8727	5.0047	6.2310		1.8442	3.0754	3.5526	2.4484	3.6953	4.4912	5.4590	4.8350	7.0685	6.1518	6.6563
H8	1.0837	2.1187	3.5145	4.4617	5.8790	6.9703	1.8442		2.4486	4.1540	3.7261	4.3135	4.6645	6.2662	6.0171	7.9377	6.9080	7.1282
H9	2.0989	1.0881	2.2117	2.8714	4.3011	5.3240	3.0754	2.4486		2.5509	3.0950	3.1957	2.6497	4.4706	4.8195	6.2994	5.5347	5.2338
H10	3.2399	2.1490	1.0978	2.1678	2.7803	4.2168	3.5526	4.1540	2.5509		1.7711	3.0666	2.5165	2.5485	3.1014	4.8957	4.7644	4.4232
H11	2.6446	2.1463	1.0960	2.1759	2.8094	4.2429	2.4484	3.7261	3.0950	1.7711		2.5056	3.0763	3.1319	2.5847	4.9269	4.4453	4.7858
H12	3.4980	2.7663	2.1694	1.0958	2.1720	2.7915	3.6953	4.3135	3.1957	3.0666	2.5056		1.7667	3.0709	2.5104	3.7950	2.5946	3.1434
H13	3.9492	2.7527	2.1753	1.0970	2.1688	2.7814	4.4912	4.6645	2.6497	2.5165	3.0763	1.7667		2.5115	3.0688	3.7867	3.1295	2.5843
H14	5.3004	4.1873	2.7917	2.1666	1.0963	2.1737	5.4590	6.2662	4.4706	2.5485	3.1319	3.0709	2.5115		1.7655	2.5177	3.0823	2.5233
H15	4.9815	4.2034	2.7951	2.1663	1.0962	2.1736	4.8350	6.0171	4.8195	3.1014	2.5847	2.5104	3.0688	1.7655		2.5167	2.5245	3.0820
H16	7.0069	6.0262	4.7570	3.5140	2.1909	1.0939	7.0685	7.9377	6.2994	4.8957	4.9269	3.7950	3.7867	2.5177	2.5167		1.7739	1.7738
H17	6.0706	5.2439	4.2550	2.8094	2.1822	1.0943	6.1518	6.9080	5.5347	4.7644	4.4453	2.5946	3.1295	3.0823	2.5245	1.7739		1.7728
H18	6.3371	5.2321	4.2533	2.8106	2.1821	1.0944	6.6563	7.1282	5.2338	4.4232	4.7858	3.1434	2.5843	2.5233	3.0820	1.7738	1.7728

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	124.729	C1	C2	H9	119.714
C2	C1	H7	121.510	C2	C1	H8	122.004
C2	C3	C4	111.657	C2	C3	H10	109.798
C2	C3	H11	109.690	C3	C2	H9	115.545
C3	C4	C5	112.472	C3	C4	H12	108.845
C3	C4	H13	109.232	C4	C3	H10	108.601
C4	C3	H11	109.338	C4	C5	C6	111.998
C4	C5	H14	109.107	C4	C5	H15	109.094
C5	C4	H12	109.561	C5	C4	H13	109.242
C5	C6	H16	111.125	C5	C6	H17	110.414
C5	C6	H18	110.395	C6	C5	H14	109.630
C6	C5	H15	109.625	H7	C1	H8	116.486
H10	C3	H11	107.665	H12	C4	H13	107.355
H14	C5	H15	107.267	H16	C6	H17	108.319
H16	C6	H18	108.312	H17	C6	H18	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G*

States and conformations

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