CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-235.623499
Energy at 298.15K	-235.635907
HF Energy	-235.317941
Nuclear repulsion energy	227.969367

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3242	24.42
2	A	3157	3157	6.28
3	A	3145	3145	34.03
4	A	3125	3125	47.55
5	A	3122	3122	74.32
6	A	3095	3095	51.65
7	A	3075	3075	2.60
8	A	3063	3063	7.86
9	A	3053	3053	41.95
10	A	3046	3046	70.56
11	A	3037	3037	3.37
12	A	3031	3031	11.04
13	A	1713	1713	11.26
14	A	1543	1543	9.08
15	A	1535	1535	8.78
16	A	1530	1530	2.25
17	A	1518	1518	0.63
18	A	1512	1512	2.04
19	A	1475	1475	1.40
20	A	1443	1443	3.91
21	A	1419	1419	0.62
22	A	1374	1374	0.40
23	A	1358	1358	0.56
24	A	1341	1341	0.18
25	A	1335	1335	0.66
26	A	1290	1290	1.15
27	A	1270	1270	0.07
28	A	1215	1215	0.28
29	A	1141	1141	2.81
30	A	1081	1081	0.19
31	A	1065	1065	6.17
32	A	1040	1040	0.44
33	A	1029	1029	16.59
34	A	956	956	1.43
35	A	940	940	0.98
36	A	925	925	44.38
37	A	914	914	2.00
38	A	808	808	1.00
39	A	739	739	3.01
40	A	652	652	12.19
41	A	462	462	1.04
42	A	361	361	0.45
43	A	360	360	0.24
44	A	248	248	0.00
45	A	178	178	0.03
46	A	127	127	0.05
47	A	89	89	0.02
48	A	75	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36625.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36625.0 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/6-311G*

A	B	C
0.44927	0.04157	0.04082

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.074	-0.183	-0.443
C2	2.036	-0.199	0.394
C3	0.773	0.593	0.222
C4	-0.471	-0.296	0.096
C5	-1.769	0.501	-0.041
C6	-3.005	-0.389	-0.163
H7	3.076	0.438	-1.333
H8	3.957	-0.787	-0.269
H9	2.081	-0.840	1.273
H10	0.644	1.261	1.082
H11	0.859	1.235	-0.661
H12	-0.351	-0.957	-0.770
H13	-0.539	-0.952	0.972
H14	-1.879	1.164	0.824
H15	-1.700	1.154	-0.918
H16	-3.917	0.203	-0.264
H17	-2.937	-1.042	-1.037
H18	-3.121	-1.028	0.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3332	2.5174	3.5880	4.9077	6.0892	1.0855	1.0837	2.0892	3.2125	2.6388	3.5267	3.9560	5.2867	4.9804	7.0042	6.1008	6.3584
C2	1.3332		1.5010	2.5274	3.8939	5.0761	2.1142	2.1147	1.0892	2.1324	2.1344	2.7622	2.7451	4.1679	4.1850	6.0035	5.2434	5.2331
C3	2.5174	1.5010		1.5350	2.5578	3.9232	2.7829	3.5041	2.2068	1.0973	1.0949	2.1564	2.1617	2.7788	2.7805	4.7318	4.2455	4.2466
C4	3.5880	2.5274	1.5350		1.5291	2.5489	3.8946	4.4702	2.8630	2.1547	2.1653	1.0955	1.0965	2.1546	2.1544	3.5004	2.8140	2.8173
C5	4.9077	3.8939	2.5578	1.5291		1.5280	5.0150	5.8734	4.2837	2.7683	2.7985	2.1598	2.1564	1.0957	1.0956	2.1800	2.1761	2.1761
C6	6.0892	5.0761	3.9232	2.5489	1.5280		6.2480	6.9743	5.3046	4.1942	4.2214	2.7809	2.7729	2.1579	2.1575	1.0921	1.0929	1.0930
H7	1.0855	2.1142	2.7829	3.8946	5.0150	6.2480		1.8467	3.0691	3.5254	2.4496	3.7432	4.5077	5.4525	4.8473	7.0786	6.1996	6.6894
H8	1.0837	2.1147	3.5041	4.4702	5.8734	6.9743	1.8467		2.4289	4.1227	3.7198	4.3405	4.6670	6.2492	6.0157	7.9361	6.9411	7.1496
H9	2.0892	1.0892	2.2068	2.8630	4.2837	5.3046	3.0691	2.4289		2.5531	3.0889	3.1787	2.6397	4.4606	4.8036	6.2794	5.5280	5.2346
H10	3.2125	2.1324	1.0973	2.1547	2.7683	4.1942	3.5254	4.1227	2.5531		1.7570	3.0561	2.5118	2.5374	3.0831	4.8718	4.7559	4.4207
H11	2.6388	2.1344	1.0949	2.1653	2.7985	4.2214	2.4496	3.7198	3.0889	1.7570		2.5060	3.0669	3.1156	2.5733	4.9027	4.4424	4.7806
H12	3.5267	2.7622	2.1564	1.0955	2.1598	2.7809	3.7432	4.3405	3.1787	3.0561	2.5060		1.7523	3.0609	2.5093	3.7838	2.6007	3.1434
H13	3.9560	2.7451	2.1617	1.0965	2.1564	2.7729	4.5077	4.6670	2.6397	2.5118	3.0669	1.7523		2.5084	3.0587	3.7781	3.1299	2.5952
H14	5.2867	4.1679	2.7788	2.1546	1.0957	2.1579	5.4525	6.2492	4.4606	2.5374	3.1156	3.0609	2.5084		1.7511	2.5024	3.0741	2.5212
H15	4.9804	4.1850	2.7805	2.1544	1.0956	2.1575	4.8473	6.0157	4.8036	3.0831	2.5733	2.5093	3.0587	1.7511		2.4997	2.5233	3.0738
H16	7.0042	6.0035	4.7318	3.5004	2.1800	1.0921	7.0786	7.9361	6.2794	4.8718	4.9027	3.7838	3.7781	2.5024	2.4997		1.7636	1.7636
H17	6.1008	5.2434	4.2455	2.8140	2.1761	1.0929	6.1996	6.9411	5.5280	4.7559	4.4424	2.6007	3.1299	3.0741	2.5233	1.7636		1.7631
H18	6.3584	5.2331	4.2466	2.8173	2.1761	1.0930	6.6894	7.1496	5.2346	4.4207	4.7806	3.1434	2.5952	2.5212	3.0738	1.7636	1.7631

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	125.207	C1	C2	H9	118.841
C2	C1	H7	121.549	C2	C1	H8	121.739
C2	C3	C4	112.706	C2	C3	H10	109.328
C2	C3	H11	109.627	C3	C2	H9	115.947
C3	C4	C5	113.180	C3	C4	H12	108.973
C3	C4	H13	109.329	C4	C3	H10	108.738
C4	C3	H11	109.703	C4	C5	C6	112.970
C4	C5	H14	109.228	C4	C5	H15	109.217
C5	C4	H12	109.648	C5	C4	H13	109.324
C5	C6	H16	111.529	C5	C6	H17	111.165
C5	C6	H18	111.167	C6	C5	H14	109.559
C6	C5	H15	109.541	H7	C1	H8	116.712
H10	C3	H11	106.546	H12	C4	H13	106.144
H14	C5	H15	106.092	H16	C6	H17	107.630
H16	C6	H18	107.626	H17	C6	H18	107.532

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

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