CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-235.691564
Energy at 298.15K	-235.703755
HF Energy	-235.691564
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3113	30.07
2	A	3095	3035	10.04
3	A	3075	3015	41.86
4	A	3060	3000	50.02
5	A	3056	2996	73.27
6	A	3026	2966	57.71
7	A	3006	2947	5.64
8	A	2993	2934	10.11
9	A	2984	2926	48.35
10	A	2972	2914	70.89
11	A	2964	2906	0.82
12	A	2951	2894	20.42
13	A	1690	1657	10.98
14	A	1512	1482	3.07
15	A	1503	1473	5.66
16	A	1499	1470	0.75
17	A	1486	1457	0.40
18	A	1480	1451	1.48
19	A	1445	1417	0.69
20	A	1411	1383	1.08
21	A	1385	1358	0.82
22	A	1344	1318	1.19
23	A	1324	1298	0.58
24	A	1311	1285	0.09
25	A	1303	1278	0.62
26	A	1261	1236	6.95
27	A	1237	1213	0.06
28	A	1185	1161	0.29
29	A	1111	1089	2.48
30	A	1048	1028	0.16
31	A	1038	1018	5.60
32	A	1009	989	1.46
33	A	1006	986	9.89
34	A	932	914	1.51
35	A	917	899	0.90
36	A	894	877	30.25
37	A	892	874	7.28
38	A	791	776	0.81
39	A	729	714	3.26
40	A	636	623	8.99
41	A	452	443	1.24
42	A	353	346	0.23
43	A	351	344	0.32
44	A	246	241	0.00
45	A	172	169	0.02
46	A	119	117	0.06
47	A	78	76	0.02
48	A	65	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35785.4 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35084.0 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 B97D3/6-31G*

A	B	C
0.44109	0.04130	0.04056

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.080	-0.206	-0.445
C2	2.045	-0.179	0.406
C3	0.777	0.607	0.207
C4	-0.471	-0.294	0.107
C5	-1.776	0.500	-0.055
C6	-3.015	-0.399	-0.155
H7	3.077	0.381	-1.367
H8	3.969	-0.810	-0.253
H9	2.088	-0.788	1.317
H10	0.638	1.305	1.054
H11	0.860	1.227	-0.701
H12	-0.347	-0.983	-0.745
H13	-0.538	-0.928	1.008
H14	-1.887	1.191	0.798
H15	-1.705	1.134	-0.955
H16	-3.934	0.194	-0.271
H17	-2.941	-1.078	-1.019
H18	-3.127	-1.020	0.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3402	2.5281	3.5953	4.9228	6.1053	1.0930	1.0913	2.1038	3.2395	2.6548	3.5275	3.9650	5.3083	4.9958	7.0283	6.1118	6.3726
C2	1.3402		1.5051	2.5368	3.9082	5.0959	2.1262	2.1294	1.0964	2.1453	2.1459	2.7740	2.7557	4.1830	4.2001	6.0293	5.2636	5.2509
C3	2.5281	1.5051		1.5430	2.5688	3.9402	2.7960	3.5226	2.2126	1.1055	1.1022	2.1683	2.1740	2.7914	2.7911	4.7539	4.2631	4.2639
C4	3.5953	2.5368	1.5430		1.5355	2.5592	3.9010	4.4850	2.8740	2.1638	2.1761	1.1028	1.1040	2.1652	2.1652	3.5175	2.8256	2.8264
C5	4.9228	3.9082	2.5688	1.5355		1.5342	5.0286	5.8959	4.2978	2.7753	2.8095	2.1719	2.1682	1.1036	1.1034	2.1908	2.1861	2.1860
C6	6.1053	5.0959	3.9402	2.5592	1.5342		6.2602	6.9970	5.3255	4.2080	4.2374	2.7938	2.7874	2.1700	2.1695	1.1001	1.1010	1.1011
H7	1.0930	2.1262	2.7960	3.9010	5.0286	6.2602		1.8584	3.0896	3.5583	2.4645	3.7383	4.5187	5.4765	4.8587	7.0990	6.2029	6.7021
H8	1.0913	2.1294	3.5226	4.4850	5.8959	6.9970	1.8584		2.4504	4.1566	3.7435	4.3480	4.6816	6.2778	6.0390	7.9671	6.9583	7.1692
H9	2.1038	1.0964	2.2126	2.8740	4.2978	5.3255	3.0896	2.4504		2.5595	3.1042	3.1972	2.6477	4.4710	4.8212	6.3053	5.5532	5.2511
H10	3.2395	2.1453	1.1055	2.1638	2.7753	4.2080	3.5583	4.1566	2.5595		1.7701	3.0725	2.5233	2.5408	3.0906	4.8882	4.7734	4.4352
H11	2.6548	2.1459	1.1022	2.1761	2.8095	4.2374	2.4645	3.7435	3.1042	1.7701		2.5184	3.0845	3.1303	2.5793	4.9232	4.4571	4.7998
H12	3.5275	2.7740	2.1683	1.1028	2.1719	2.7938	3.7383	4.3480	3.1972	3.0725	2.5184		1.7643	3.0792	2.5242	3.8048	2.6104	3.1547
H13	3.9650	2.7557	2.1740	1.1040	2.1682	2.7874	4.5187	4.6816	2.6477	2.5233	3.0845	1.7643		2.5207	3.0769	3.7989	3.1479	2.6038
H14	5.3083	4.1830	2.7914	2.1652	1.1036	2.1700	5.4765	6.2778	4.4710	2.5408	3.1303	3.0792	2.5207		1.7637	2.5155	3.0923	2.5352
H15	4.9958	4.2001	2.7911	2.1652	1.1034	2.1695	4.8587	6.0390	4.8212	3.0906	2.5793	2.5242	3.0769	1.7637		2.5144	2.5356	3.0919
H16	7.0283	6.0293	4.7539	3.5175	2.1908	1.1001	7.0990	7.9671	6.3053	4.8882	4.9232	3.8048	3.7989	2.5155	2.5144		1.7784	1.7785
H17	6.1118	5.2636	4.2631	2.8256	2.1861	1.1010	6.2029	6.9583	5.5532	4.7734	4.4571	2.6104	3.1479	3.0923	2.5356	1.7784		1.7762
H18	6.3726	5.2509	4.2639	2.8264	2.1860	1.1011	6.7021	7.1692	5.2511	4.4352	4.7998	3.1547	2.6038	2.5352	3.0919	1.7785	1.7762

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	125.273	C1	C2	H9	119.072
C2	C1	H7	121.481	C2	C1	H8	121.932
C2	C3	C4	112.655	C2	C3	H10	109.566
C2	C3	H11	109.816	C3	C2	H9	115.639
C3	C4	C5	113.113	C3	C4	H12	108.930
C3	C4	H13	109.308	C4	C3	H10	108.430
C4	C3	H11	109.578	C4	C5	C6	112.961
C4	C5	H14	109.161	C4	C5	H15	109.173
C5	C4	H12	109.722	C5	C4	H13	109.368
C5	C6	H16	111.470	C5	C6	H17	111.042
C5	C6	H18	111.034	C6	C5	H14	109.619
C6	C5	H15	109.597	H7	C1	H8	116.586
H10	C3	H11	106.604	H12	C4	H13	106.163
H14	C5	H15	106.096	H16	C6	H17	107.791
H16	C6	H18	107.796	H17	C6	H18	107.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.046
3	C	-0.310
4	C	-0.258
5	C	-0.259
6	C	-0.454
7	H	0.137
8	H	0.141
9	H	0.126
10	H	0.144
11	H	0.141
12	H	0.142
13	H	0.134
14	H	0.136
15	H	0.137
16	H	0.147
17	H	0.147
18	H	0.146

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

	x	y	z	Total
	-0.389	0.061	0.109	0.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.606	-0.891	-0.354
y	-0.891	-40.190	-0.932
z	-0.354	-0.932	-38.594

Traceless
	x	y	z
x	-1.214	-0.891	-0.354
y	-0.891	-0.590	-0.932
z	-0.354	-0.932	1.804

Polar
3z²-r²	3.609
x²-y²	-0.416
xy	-0.891
xz	-0.354
yz	-0.932

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

	x	y	z
x	12.740	-0.639	-1.097
y	-0.639	7.920	-0.479
z	-1.097	-0.479	8.729

<r²> (average value of r²) Å²

<r²>	286.581
(<r²>)^1/2	16.929

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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