CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-235.571132
Energy at 298.15K	-235.583550
HF Energy	-235.290361
Nuclear repulsion energy	227.919863

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3278	19.85
2	A	3190	3190	5.20
3	A	3175	3175	26.88
4	A	3157	3157	38.64
5	A	3153	3153	55.23
6	A	3120	3120	55.35
7	A	3102	3102	1.36
8	A	3091	3091	4.55
9	A	3077	3077	35.45
10	A	3067	3067	62.46
11	A	3058	3058	3.69
12	A	3050	3050	12.79
13	A	1733	1733	8.14
14	A	1547	1547	3.24
15	A	1538	1538	5.32
16	A	1535	1535	0.88
17	A	1523	1523	0.41
18	A	1516	1516	1.72
19	A	1483	1483	0.69
20	A	1448	1448	1.33
21	A	1428	1428	0.80
22	A	1380	1380	0.79
23	A	1355	1355	0.53
24	A	1342	1342	0.14
25	A	1335	1335	0.50
26	A	1291	1291	5.24
27	A	1271	1271	0.05
28	A	1219	1219	0.28
29	A	1145	1145	2.04
30	A	1085	1085	0.15
31	A	1066	1066	5.91
32	A	1043	1043	0.25
33	A	1041	1041	10.41
34	A	958	958	1.13
35	A	940	940	15.13
36	A	938	938	20.25
37	A	917	917	1.30
38	A	809	809	0.75
39	A	746	746	2.65
40	A	655	655	8.20
41	A	461	461	1.09
42	A	361	361	0.07
43	A	359	359	0.39
44	A	253	253	0.00
45	A	177	177	0.02
46	A	128	128	0.05
47	A	92	92	0.02
48	A	74	74	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36853.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36853.1 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/6-31G**

A	B	C
0.45076	0.04152	0.04077

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.078	-0.175	-0.443
C2	2.037	-0.207	0.392
C3	0.774	0.588	0.226
C4	-0.473	-0.299	0.091
C5	-1.770	0.501	-0.035
C6	-3.008	-0.386	-0.167
H7	3.079	0.461	-1.322
H8	3.961	-0.779	-0.276
H9	2.078	-0.861	1.261
H10	0.641	1.248	1.093
H11	0.861	1.237	-0.651
H12	-0.355	-0.949	-0.783
H13	-0.540	-0.964	0.960
H14	-1.877	1.153	0.839
H15	-1.701	1.165	-0.904
H16	-3.918	0.210	-0.257
H17	-2.939	-1.026	-1.050
H18	-3.119	-1.035	0.704

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	2.5178	3.5925	4.9118	6.0954	1.0846	1.0829	2.0912	3.2124	2.6366	3.5354	3.9597	5.2877	4.9841	7.0089	6.1072	6.3610
C2	1.3347		1.5015	2.5292	3.8957	5.0786	2.1136	2.1156	1.0883	2.1340	2.1341	2.7662	2.7453	4.1677	4.1868	6.0047	5.2452	5.2318
C3	2.5178	1.5015		1.5355	2.5586	3.9244	2.7798	3.5043	2.2065	1.0973	1.0949	2.1573	2.1614	2.7789	2.7807	4.7316	4.2448	4.2449
C4	3.5925	2.5292	1.5355		1.5295	2.5496	3.8970	4.4748	2.8614	2.1533	2.1651	1.0954	1.0964	2.1541	2.1541	3.5002	2.8133	2.8149
C5	4.9118	3.8957	2.5586	1.5295		1.5282	5.0170	5.8774	4.2824	2.7650	2.8006	2.1596	2.1563	1.0956	1.0954	2.1788	2.1744	2.1744
C6	6.0954	5.0786	3.9244	2.5496	1.5282		6.2528	6.9808	5.3032	4.1918	4.2229	2.7808	2.7740	2.1579	2.1576	1.0918	1.0927	1.0928
H7	1.0846	2.1136	2.7798	3.8970	5.0170	6.2528		1.8461	3.0689	3.5203	2.4438	3.7510	4.5092	5.4509	4.8492	7.0819	6.2051	6.6905
H8	1.0829	2.1156	3.5043	4.4748	5.8774	6.9808	1.8461		2.4322	4.1232	3.7168	4.3492	4.6715	6.2500	6.0190	7.9411	6.9482	7.1527
H9	2.0912	1.0883	2.2065	2.8614	4.2824	5.3032	3.0689	2.4322		2.5566	3.0879	3.1782	2.6367	4.4581	4.8024	6.2768	5.5259	5.2295
H10	3.2124	2.1340	1.0973	2.1533	2.7650	4.1918	3.5203	4.1232	2.5566		1.7580	3.0555	2.5106	2.5333	3.0789	4.8669	4.7521	4.4166
H11	2.6366	2.1341	1.0949	2.1651	2.8006	4.2229	2.4438	3.7168	3.0879	1.7580		2.5047	3.0662	3.1185	2.5750	4.9038	4.4408	4.7795
H12	3.5354	2.7662	2.1573	1.0954	2.1596	2.7808	3.7510	4.3492	3.1782	3.0555	2.5047		1.7529	3.0602	2.5086	3.7835	2.5992	3.1401
H13	3.9597	2.7453	2.1614	1.0964	2.1563	2.7740	4.5092	4.6715	2.6367	2.5106	3.0662	1.7529		2.5066	3.0583	3.7779	3.1308	2.5931
H14	5.2877	4.1677	2.7789	2.1541	1.0956	2.1579	5.4509	6.2500	4.4581	2.5333	3.1185	3.0602	2.5066		1.7517	2.5008	3.0728	2.5198
H15	4.9841	4.1868	2.7807	2.1541	1.0954	2.1576	4.8492	6.0190	4.8024	3.0789	2.5750	2.5086	3.0583	1.7517		2.4992	2.5208	3.0725
H16	7.0089	6.0047	4.7316	3.5002	2.1788	1.0918	7.0819	7.9411	6.2768	4.8669	4.9038	3.7835	3.7779	2.5008	2.4992		1.7648	1.7648
H17	6.1072	5.2452	4.2448	2.8133	2.1744	1.0927	6.2051	6.9482	5.5259	4.7521	4.4408	2.5992	3.1308	3.0728	2.5208	1.7648		1.7637
H18	6.3610	5.2318	4.2449	2.8149	2.1744	1.0928	6.6905	7.1527	5.2295	4.4166	4.7795	3.1401	2.5931	2.5198	3.0725	1.7648	1.7637

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	125.078	C1	C2	H9	118.973
C2	C1	H7	121.430	C2	C1	H8	121.767
C2	C3	C4	112.769	C2	C3	H10	109.420
C2	C3	H11	109.570	C3	C2	H9	115.944
C3	C4	C5	113.186	C3	C4	H12	109.017
C3	C4	H13	109.276	C4	C3	H10	108.600
C4	C3	H11	109.661	C4	C5	C6	112.993
C4	C5	H14	109.172	C4	C5	H15	109.181
C5	C4	H12	109.611	C5	C4	H13	109.297
C5	C6	H16	111.445	C5	C6	H17	111.038
C5	C6	H18	111.034	C6	C5	H14	109.562
C6	C5	H15	109.542	H7	C1	H8	116.803
H10	C3	H11	106.630	H12	C4	H13	106.216
H14	C5	H15	106.160	H16	C6	H17	107.776
H16	C6	H18	107.772	H17	C6	H18	107.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.037
3	C	-0.223
4	C	-0.178
5	C	-0.186
6	C	-0.323
7	H	0.096
8	H	0.100
9	H	0.091
10	H	0.106
11	H	0.100
12	H	0.102
13	H	0.094
14	H	0.096
15	H	0.097
16	H	0.104
17	H	0.105
18	H	0.104

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.333	0.049	0.097	0.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.810	-0.808	-0.414
y	-0.808	-40.495	-0.987
z	-0.414	-0.987	-39.141

Traceless
	x	y	z
x	-0.992	-0.808	-0.414
y	-0.808	-0.520	-0.987
z	-0.414	-0.987	1.512

Polar
3z²-r²	3.023
x²-y²	-0.315
xy	-0.808
xz	-0.414
yz	-0.987

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.166	-0.509	-1.089
y	-0.509	7.792	-0.522
z	-1.089	-0.522	8.486

<r²> (average value of r²) Å²

<r²>	285.171
(<r²>)^1/2	16.887

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

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