CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-234.571315
Energy at 298.15K	-234.583770
HF Energy	-234.571315
Nuclear repulsion energy	226.985178

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3114	20.70
2	A	3150	3039	4.55
3	A	3137	3027	25.32
4	A	3112	3003	68.46
5	A	3110	3001	37.18
6	A	3093	2984	16.00
7	A	3070	2963	3.39
8	A	3059	2952	8.97
9	A	3046	2939	44.75
10	A	3042	2935	28.84
11	A	3034	2927	0.34
12	A	3025	2919	12.27
13	A	1718	1658	9.15
14	A	1573	1518	7.16
15	A	1568	1513	8.15
16	A	1560	1505	3.32
17	A	1548	1493	0.26
18	A	1539	1485	2.40
19	A	1508	1455	1.24
20	A	1462	1411	4.42
21	A	1400	1351	0.97
22	A	1384	1335	0.88
23	A	1374	1325	0.54
24	A	1363	1316	0.10
25	A	1352	1305	0.38
26	A	1319	1273	0.15
27	A	1286	1241	0.39
28	A	1221	1178	0.46
29	A	1142	1102	5.25
30	A	1085	1047	7.41
31	A	1048	1012	8.90
32	A	1040	1004	1.12
33	A	1000	965	0.39
34	A	971	937	31.97
35	A	962	928	20.99
36	A	945	912	4.24
37	A	899	868	1.56
38	A	823	794	1.08
39	A	754	728	5.18
40	A	659	635	12.74
41	A	466	450	1.05
42	A	366	354	0.52
43	A	359	346	0.09
44	A	247	238	0.00
45	A	180	174	0.02
46	A	128	123	0.07
47	A	93	90	0.01
48	A	71	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36758.9 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35468.7 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 B3LYPultrafine/3-21G

A	B	C
0.43403	0.04144	0.04065

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.065	-0.240	-0.440
C2	2.050	-0.156	0.418
C3	0.782	0.632	0.181
C4	-0.467	-0.288	0.119
C5	-1.777	0.506	-0.076
C6	-3.013	-0.418	-0.138
H7	3.052	0.287	-1.390
H8	3.949	-0.834	-0.228
H9	2.093	-0.699	1.361
H10	0.639	1.358	0.995
H11	0.864	1.197	-0.756
H12	-0.342	-1.001	-0.706
H13	-0.532	-0.872	1.048
H14	-1.891	1.220	0.750
H15	-1.708	1.091	-1.003
H16	-3.932	0.162	-0.277
H17	-2.923	-1.125	-0.971
H18	-3.108	-0.995	0.790

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3317	2.5219	3.5764	4.9126	6.0878	1.0868	1.0853	2.0973	3.2399	2.6477	3.5010	3.9439	5.3024	4.9873	7.0105	6.0762	6.3394
C2	1.3317		1.5112	2.5377	3.9144	5.0993	2.1139	2.1174	1.0899	2.1476	2.1476	2.7741	2.7527	4.1873	4.2061	6.0301	5.2529	5.2386
C3	2.5219	1.5112		1.5523	2.5745	3.9496	2.7825	3.5137	2.2102	1.1000	1.0972	2.1714	2.1773	2.7955	2.7947	4.7591	4.2586	4.2598
C4	3.5764	2.5377	1.5523		1.5441	2.5618	3.8721	4.4627	2.8753	2.1680	2.1780	1.0974	1.0988	2.1683	2.1682	3.5164	2.8141	2.8149
C5	4.9126	3.9144	2.5745	1.5441		1.5438	5.0094	5.8821	4.3006	2.7769	2.8134	2.1739	2.1702	1.0983	1.0981	2.1916	2.1844	2.1846
C6	6.0878	5.0993	3.9496	2.5618	1.5438		6.2327	6.9742	5.3289	4.2156	4.2448	2.7921	2.7862	2.1743	2.1738	1.0957	1.0963	1.0964
H7	1.0868	2.1139	2.7825	3.8721	5.0094	6.2327		1.8467	3.0759	3.5579	2.4532	3.6941	4.4873	5.4673	4.8433	7.0734	6.1538	6.6590
H8	1.0853	2.1174	3.5137	4.4627	5.8821	6.9742	1.8467		2.4467	4.1535	3.7307	4.3202	4.6592	6.2674	6.0253	7.9433	6.9176	7.1314
H9	2.0973	1.0899	2.2102	2.8753	4.3006	5.3289	3.0759	2.4467		2.5450	3.0965	3.2085	2.6502	4.4645	4.8211	6.3031	5.5484	5.2411
H10	3.2399	2.1476	1.1000	2.1680	2.7769	4.2156	3.5579	4.1535	2.5450		1.7730	3.0690	2.5194	2.5461	3.0941	4.8933	4.7661	4.4292
H11	2.6477	2.1476	1.0972	2.1780	2.8134	4.2448	2.4532	3.7307	3.0965	1.7730		2.5076	3.0798	3.1405	2.5862	4.9298	4.4471	4.7927
H12	3.5010	2.7741	2.1714	1.0974	2.1739	2.7921	3.6941	4.3202	3.2085	3.0690	2.5076		1.7684	3.0747	2.5162	3.7980	2.5976	3.1445
H13	3.9439	2.7527	2.1773	1.0988	2.1702	2.7862	4.4873	4.6592	2.6502	2.5194	3.0798	1.7684		2.5122	3.0724	3.7922	3.1389	2.5914
H14	5.3024	4.1873	2.7955	2.1683	1.0983	2.1743	5.4673	6.2674	4.4645	2.5461	3.1405	3.0747	2.5122		1.7674	2.5178	3.0859	2.5270
H15	4.9873	4.2061	2.7947	2.1682	1.0981	2.1738	4.8433	6.0253	4.8211	3.0941	2.5862	2.5162	3.0724	1.7674		2.5169	2.5267	3.0857
H16	7.0105	6.0301	4.7591	3.5164	2.1916	1.0957	7.0734	7.9433	6.3031	4.8933	4.9298	3.7980	3.7922	2.5178	2.5169		1.7760	1.7760
H17	6.0762	5.2529	4.2586	2.8141	2.1844	1.0963	6.1538	6.9176	5.5484	4.7661	4.4471	2.5976	3.1389	3.0859	2.5267	1.7760		1.7751
H18	6.3394	5.2386	4.2598	2.8149	2.1846	1.0964	6.6590	7.1314	5.2411	4.4292	4.7927	3.1445	2.5914	2.5270	3.0857	1.7760	1.7751

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	124.899	C1	C2	H9	119.677
C2	C1	H7	121.533	C2	C1	H8	122.007
C2	C3	C4	111.853	C2	C3	H10	109.657
C2	C3	H11	109.819	C3	C2	H9	115.410
C3	C4	C5	112.495	C3	C4	H12	108.855
C3	C4	H13	109.230	C4	C3	H10	108.440
C4	C3	H11	109.374	C4	C5	C6	112.118
C4	C5	H14	109.125	C4	C5	H15	109.124
C5	C4	H12	109.614	C5	C4	H13	109.242
C5	C6	H16	111.121	C5	C6	H17	110.518
C5	C6	H18	110.527	C6	C5	H14	109.606
C6	C5	H15	109.579	H7	C1	H8	116.459
H10	C3	H11	107.593	H12	C4	H13	107.266
H14	C5	H15	107.160	H16	C6	H17	108.238
H16	C6	H18	108.231	H17	C6	H18	108.105

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.146
3	C	-0.426
4	C	-0.349
5	C	-0.378
6	C	-0.551
7	H	0.177
8	H	0.181
9	H	0.179
10	H	0.197
11	H	0.191
12	H	0.193
13	H	0.183
14	H	0.185
15	H	0.186
16	H	0.186
17	H	0.187
18	H	0.186

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

	x	y	z	Total
	-0.353	0.035	0.084	0.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.592	-0.996	-0.424
y	-0.996	-40.723	-0.930
z	-0.424	-0.930	-38.859

Traceless
	x	y	z
x	-0.801	-0.996	-0.424
y	-0.996	-0.997	-0.930
z	-0.424	-0.930	1.798

Polar
3z²-r²	3.597
x²-y²	0.131
xy	-0.996
xz	-0.424
yz	-0.930

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

	x	y	z
x	11.633	-0.730	-1.101
y	-0.730	7.139	-0.423
z	-1.101	-0.423	8.196

<r²> (average value of r²) Å²

<r²>	286.043
(<r²>)^1/2	16.913

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

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