CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-235.591552
Energy at 298.15K	-235.603955
HF Energy	-235.317919
Nuclear repulsion energy	227.903412

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3241	24.53
2	A	3156	3156	6.32
3	A	3144	3144	34.10
4	A	3124	3124	47.73
5	A	3121	3121	74.63
6	A	3094	3094	51.73
7	A	3074	3074	2.59
8	A	3062	3062	7.86
9	A	3052	3052	42.03
10	A	3045	3045	70.76
11	A	3036	3036	3.36
12	A	3030	3030	11.05
13	A	1712	1712	11.22
14	A	1543	1543	8.99
15	A	1535	1535	8.74
16	A	1530	1530	2.23
17	A	1518	1518	0.63
18	A	1512	1512	2.03
19	A	1474	1474	1.39
20	A	1443	1443	3.84
21	A	1419	1419	0.63
22	A	1374	1374	0.41
23	A	1358	1358	0.56
24	A	1341	1341	0.18
25	A	1334	1334	0.66
26	A	1290	1290	1.21
27	A	1270	1270	0.07
28	A	1215	1215	0.28
29	A	1140	1140	2.79
30	A	1080	1080	0.19
31	A	1064	1064	6.17
32	A	1039	1039	0.40
33	A	1029	1029	16.68
34	A	955	955	1.44
35	A	940	940	0.96
36	A	924	924	44.32
37	A	914	914	1.97
38	A	807	807	1.00
39	A	738	738	2.98
40	A	651	651	12.17
41	A	462	462	1.05
42	A	361	361	0.45
43	A	360	360	0.23
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	74	74	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36611.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 36611.4 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/6-311G*

A	B	C
0.44907	0.04154	0.04079

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.075	-0.183	-0.443
C2	2.037	-0.200	0.394
C3	0.774	0.593	0.222
C4	-0.472	-0.297	0.096
C5	-1.770	0.501	-0.041
C6	-3.006	-0.389	-0.164
H7	3.077	0.439	-1.333
H8	3.958	-0.787	-0.269
H9	2.082	-0.841	1.273
H10	0.644	1.261	1.083
H11	0.860	1.235	-0.661
H12	-0.352	-0.957	-0.770
H13	-0.539	-0.952	0.972
H14	-1.879	1.164	0.824
H15	-1.701	1.155	-0.918
H16	-3.918	0.204	-0.264
H17	-2.938	-1.042	-1.038
H18	-3.122	-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		1.3335	2.5182	3.5892	4.9093	6.0914	1.0856	1.0838	2.0896	3.2133	2.6394	3.5280	3.9572	5.2882	4.9820	7.0063	6.1030	6.3605
C2	1.3335		1.5015	2.5284	3.8953	5.0780	2.1146	2.1150	1.0893	2.1330	2.1350	2.7631	2.7460	4.1693	4.1864	6.0054	5.2452	5.2349
C3	2.5182	1.5015		1.5356	2.5587	3.9247	2.7835	3.5050	2.2074	1.0974	1.0950	2.1570	2.1623	2.7796	2.7814	4.7332	4.2469	4.2479
C4	3.5892	2.5284	1.5356		1.5297	2.5498	3.8957	4.4715	2.8639	2.1553	2.1659	1.0956	1.0966	2.1552	2.1549	3.5014	2.8149	2.8181
C5	4.9093	3.8953	2.5587	1.5297		1.5286	5.0165	5.8751	4.2851	2.7691	2.7994	2.1604	2.1570	1.0958	1.0957	2.1805	2.1766	2.1767
C6	6.0914	5.0780	3.9247	2.5498	1.5286		6.2500	6.9765	5.3064	4.1956	4.2228	2.7818	2.7738	2.1584	2.1581	1.0922	1.0930	1.0931
H7	1.0856	2.1146	2.7835	3.8957	5.0165	6.2500		1.8469	3.0696	3.5261	2.4501	3.7444	4.5089	5.4539	4.8488	7.0806	6.2016	6.6914
H8	1.0838	2.1150	3.5050	4.4715	5.8751	6.9765	1.8469		2.4293	4.1236	3.7205	4.3419	4.6684	6.2508	6.0174	7.9383	6.9433	7.1518
H9	2.0896	1.0893	2.2074	2.8639	4.2851	5.3064	3.0696	2.4293		2.5538	3.0895	3.1796	2.6407	4.4620	4.8051	6.2813	5.5298	5.2365
H10	3.2133	2.1330	1.0974	2.1553	2.7691	4.1956	3.5261	4.1236	2.5538		1.7573	3.0568	2.5124	2.5383	3.0840	4.8731	4.7572	4.4220
H11	2.6394	2.1350	1.0950	2.1659	2.7994	4.2228	2.4501	3.7205	3.0895	1.7573		2.5066	3.0675	3.1165	2.5742	4.9042	4.4438	4.7820
H12	3.5280	2.7631	2.1570	1.0956	2.1604	2.7818	3.7444	4.3419	3.1796	3.0568	2.5066		1.7526	3.0616	2.5098	3.7848	2.6016	3.1444
H13	3.9572	2.7460	2.1623	1.0966	2.1570	2.7738	4.5089	4.6684	2.6407	2.5124	3.0675	1.7526		2.5090	3.0594	3.7791	3.1307	2.5960
H14	5.2882	4.1693	2.7796	2.1552	1.0958	2.1584	5.4539	6.2508	4.4620	2.5383	3.1165	3.0616	2.5090		1.7514	2.5029	3.0747	2.5217
H15	4.9820	4.1864	2.7814	2.1549	1.0957	2.1581	4.8488	6.0174	4.8051	3.0840	2.5742	2.5098	3.0594	1.7514		2.5002	2.5238	3.0744
H16	7.0063	6.0054	4.7332	3.5014	2.1805	1.0922	7.0806	7.9383	6.2813	4.8731	4.9042	3.7848	3.7791	2.5029	2.5002		1.7638	1.7638
H17	6.1030	5.2452	4.2469	2.8149	2.1766	1.0930	6.2016	6.9433	5.5298	4.7572	4.4438	2.6016	3.1307	3.0747	2.5238	1.7638		1.7634
H18	6.3605	5.2349	4.2479	2.8181	2.1767	1.0931	6.6914	7.1518	5.2365	4.4220	4.7820	3.1444	2.5960	2.5217	3.0744	1.7638	1.7634

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	125.200	C1	C2	H9	118.845
C2	C1	H7	121.548	C2	C1	H8	121.735
C2	C3	C4	112.705	C2	C3	H10	109.327
C2	C3	H11	109.623	C3	C2	H9	115.950
C3	C4	C5	113.173	C3	C4	H12	108.972
C3	C4	H13	109.328	C4	C3	H10	108.737
C4	C3	H11	109.702	C4	C5	C6	112.967
C4	C5	H14	109.228	C4	C5	H15	109.216
C5	C4	H12	109.649	C5	C4	H13	109.323
C5	C6	H16	111.521	C5	C6	H17	111.161
C5	C6	H18	111.163	C6	C5	H14	109.558
C6	C5	H15	109.539	H7	C1	H8	116.717
H10	C3	H11	106.554	H12	C4	H13	106.154
H14	C5	H15	106.101	H16	C6	H17	107.635
H16	C6	H18	107.631	H17	C6	H18	107.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	-0.150
3	C	-0.451
4	C	-0.403
5	C	-0.406
6	C	-0.624
7	H	0.200
8	H	0.206
9	H	0.190
10	H	0.215
11	H	0.210
12	H	0.211
13	H	0.201
14	H	0.203
15	H	0.203
16	H	0.212
17	H	0.208
18	H	0.207

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

	x	y	z	Total
	-0.327	0.072	0.100	0.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.752	-1.037	-0.514
y	-1.037	-41.535	-1.158
z	-0.514	-1.158	-39.681

Traceless
	x	y	z
x	-1.144	-1.037	-0.514
y	-1.037	-0.818	-1.158
z	-0.514	-1.158	1.963

Polar
3z²-r²	3.925
x²-y²	-0.217
xy	-1.037
xz	-0.514
yz	-1.158

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

	x	y	z
x	12.892	-0.406	-1.052
y	-0.406	8.507	-0.400
z	-1.052	-0.400	9.028

<r²> (average value of r²) Å²

<r²>	285.630
(<r²>)^1/2	16.901

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

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

States and conformations

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