CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.941999
Energy at 298.15K	-235.954370
HF Energy	-235.941999
Nuclear repulsion energy	228.032034

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3103	16.92
2	A	3127	3025	5.19
3	A	3114	3013	24.90
4	A	3083	2983	40.86
5	A	3079	2979	62.89
6	A	3053	2954	42.24
7	A	3035	2936	6.70
8	A	3021	2923	43.31
9	A	3020	2922	9.31
10	A	3009	2911	51.24
11	A	3001	2903	0.80
12	A	2991	2894	12.18
13	A	1702	1647	18.93
14	A	1512	1463	7.54
15	A	1500	1451	6.03
16	A	1498	1450	2.08
17	A	1488	1439	0.67
18	A	1481	1433	2.39
19	A	1457	1409	1.02
20	A	1414	1368	1.87
21	A	1392	1347	0.81
22	A	1357	1313	0.48
23	A	1336	1292	0.61
24	A	1326	1283	0.08
25	A	1313	1270	0.34
26	A	1279	1237	2.85
27	A	1249	1209	0.07
28	A	1198	1159	0.28
29	A	1124	1088	2.24
30	A	1058	1023	0.74
31	A	1053	1019	7.72
32	A	1032	998	9.59
33	A	1017	984	0.78
34	A	952	921	33.58
35	A	940	909	12.07
36	A	927	897	0.89
37	A	899	869	0.95
38	A	798	772	1.07
39	A	734	710	2.92
40	A	652	631	11.45
41	A	458	443	1.31
42	A	357	346	0.30
43	A	354	343	0.32
44	A	239	231	0.00
45	A	176	171	0.03
46	A	123	119	0.06
47	A	88	85	0.03
48	A	74	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36147.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34972.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.45855	0.04139	0.04063

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.086	-0.158	-0.434
C2	2.038	-0.218	0.378
C3	0.775	0.575	0.231
C4	-0.475	-0.304	0.077
C5	-1.772	0.500	-0.020
C6	-3.014	-0.376	-0.171
H7	3.101	0.504	-1.293
H8	3.967	-0.765	-0.271
H9	2.072	-0.899	1.225
H10	0.646	1.210	1.115
H11	0.862	1.247	-0.627
H12	-0.364	-0.929	-0.813
H13	-0.539	-0.991	0.927
H14	-1.874	1.127	0.871
H15	-1.706	1.188	-0.868
H16	-3.921	0.227	-0.240
H17	-2.956	-0.991	-1.071
H18	-3.128	-1.049	0.681

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3276	2.5141	3.6008	4.9199	6.1099	1.0838	1.0818	2.0812	3.1980	2.6379	3.5560	3.9608	5.2876	4.9964	7.0203	6.1322	6.3761
C2	1.3276		1.4987	2.5326	3.8975	5.0846	2.1076	2.1072	1.0872	2.1261	2.1309	2.7745	2.7458	4.1662	4.1891	6.0076	5.2572	5.2414
C3	2.5141	1.4987		1.5356	2.5603	3.9273	2.7811	3.4977	2.2008	1.0961	1.0931	2.1565	2.1596	2.7807	2.7818	4.7324	4.2505	4.2515
C4	3.6008	2.5326	1.5356		1.5288	2.5523	3.9135	4.4795	2.8565	2.1501	2.1653	1.0939	1.0948	2.1526	2.1528	3.5008	2.8189	2.8210
C5	4.9199	3.8975	2.5603	1.5288		1.5278	5.0361	5.8819	4.2760	2.7632	2.8041	2.1572	2.1545	1.0942	1.0941	2.1776	2.1752	2.1752
C6	6.1099	5.0846	3.9273	2.5523	1.5278		6.2788	6.9926	5.3003	4.1909	4.2268	2.7819	2.7772	2.1554	2.1549	1.0909	1.0919	1.0919
H7	1.0838	2.1076	2.7811	3.9135	5.0361	6.2788		1.8445	3.0601	3.5101	2.4512	3.7805	4.5174	5.4606	4.8736	7.1055	6.2421	6.7159
H8	1.0818	2.1072	3.4977	4.4795	5.8819	6.9926	1.8445		2.4181	4.1048	3.7168	4.3683	4.6678	6.2449	6.0291	7.9499	6.9724	7.1642
H9	2.0812	1.0872	2.2008	2.8565	4.2760	5.3003	3.0601	2.4181		2.5485	3.0823	3.1766	2.6294	4.4500	4.7970	6.2714	5.5281	5.2307
H10	3.1980	2.1261	1.0961	2.1501	2.7632	4.1909	3.5101	4.1048	2.5485		1.7553	3.0517	2.5067	2.5328	3.0760	4.8639	4.7533	4.4197
H11	2.6379	2.1309	1.0931	2.1653	2.8041	4.2268	2.4512	3.7168	3.0823	1.7553		2.5052	3.0638	3.1214	2.5798	4.9057	4.4477	4.7857
H12	3.5560	2.7745	2.1565	1.0939	2.1572	2.7819	3.7805	4.3683	3.1766	3.0517	2.5052		1.7496	3.0567	2.5073	3.7831	2.6048	3.1436
H13	3.9608	2.7458	2.1596	1.0948	2.1545	2.7772	4.5174	4.6678	2.6294	2.5067	3.0638	1.7496		2.5047	3.0553	3.7796	3.1361	2.6016
H14	5.2876	4.1662	2.7807	2.1526	1.0942	2.1554	5.4606	6.2449	4.4500	2.5328	3.1214	3.0567	2.5047		1.7484	2.4973	3.0709	2.5192
H15	4.9964	4.1891	2.7818	2.1528	1.0941	2.1549	4.8736	6.0291	4.7970	3.0760	2.5798	2.5073	3.0553	1.7484		2.4950	2.5205	3.0705
H16	7.0203	6.0076	4.7324	3.5008	2.1776	1.0909	7.1055	7.9499	6.2714	4.8639	4.9057	3.7831	3.7796	2.4973	2.4950		1.7621	1.7622
H17	6.1322	5.2572	4.2505	2.8189	2.1752	1.0919	6.2421	6.9724	5.5281	4.7533	4.4477	2.6048	3.1361	3.0709	2.5205	1.7621		1.7614
H18	6.3761	5.2414	4.2515	2.8210	2.1752	1.0919	6.7159	7.1642	5.2307	4.4197	4.7857	3.1436	2.6016	2.5192	3.0705	1.7622	1.7614

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	125.530	C1	C2	H9	118.717
C2	C1	H7	121.532	C2	C1	H8	121.667
C2	C3	C4	113.156	C2	C3	H10	109.063
C2	C3	H11	109.613	C3	C2	H9	115.751
C3	C4	C5	113.330	C3	C4	H12	109.039
C3	C4	H13	109.223	C4	C3	H10	108.412
C4	C3	H11	109.770	C4	C5	C6	113.231
C4	C5	H14	109.180	C4	C5	H15	109.198
C5	C4	H12	109.556	C5	C4	H13	109.294
C5	C6	H16	111.433	C5	C6	H17	111.180
C5	C6	H18	111.177	C6	C5	H14	109.473
C6	C5	H15	109.441	H7	C1	H8	116.801
H10	C3	H11	106.607	H12	C4	H13	106.147
H14	C5	H15	106.067	H16	C6	H17	107.666
H16	C6	H18	107.667	H17	C6	H18	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.883
2	C	-0.100
3	C	0.053
4	C	-0.121
5	C	-0.176
6	C	-0.789
7	H	0.114
8	H	0.363
9	H	0.178
10	H	0.150
11	H	0.055
12	H	0.186
13	H	0.142
14	H	0.156
15	H	0.143
16	H	0.157
17	H	0.185
18	H	0.188

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

	x	y	z	Total
	-0.461	0.112	0.115	0.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.106	-0.852	-0.485
y	-0.852	-41.420	-1.158
z	-0.485	-1.158	-39.855

Traceless
	x	y	z
x	-1.468	-0.852	-0.485
y	-0.852	-0.440	-1.158
z	-0.485	-1.158	1.908

Polar
3z²-r²	3.816
x²-y²	-0.685
xy	-0.852
xz	-0.485
yz	-1.158

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

	x	y	z
x	14.838	-0.122	-0.828
y	-0.122	10.172	-0.148
z	-0.828	-0.148	10.195

<r²> (average value of r²) Å²

<r²>	286.367
(<r²>)^1/2	16.922

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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