CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-234.409588
Energy at 298.15K	-234.421821
HF Energy	-234.409588
Nuclear repulsion energy	225.150364

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3123	24.76
2	A	3068	3048	6.55
3	A	3052	3032	31.36
4	A	3032	3012	72.67
5	A	3029	3009	41.16
6	A	3011	2992	19.20
7	A	2989	2970	5.41
8	A	2977	2958	13.03
9	A	2968	2949	35.67
10	A	2961	2942	37.37
11	A	2953	2934	0.72
12	A	2940	2921	15.51
13	A	1657	1646	9.18
14	A	1537	1527	5.11
15	A	1531	1522	6.92
16	A	1523	1513	2.24
17	A	1510	1500	0.27
18	A	1501	1491	1.82
19	A	1470	1461	0.87
20	A	1423	1414	2.49
21	A	1358	1349	1.26
22	A	1343	1334	0.77
23	A	1337	1328	0.51
24	A	1328	1320	0.06
25	A	1313	1305	0.48
26	A	1281	1273	1.12
27	A	1250	1242	0.30
28	A	1186	1178	0.37
29	A	1107	1100	4.40
30	A	1055	1048	7.15
31	A	1012	1006	10.90
32	A	999	992	0.78
33	A	961	954	0.57
34	A	937	931	4.84
35	A	920	914	21.49
36	A	913	907	22.47
37	A	869	863	1.18
38	A	800	795	1.09
39	A	734	730	4.93
40	A	633	629	11.74
41	A	454	451	1.14
42	A	353	351	0.51
43	A	347	345	0.05
44	A	238	237	0.00
45	A	175	174	0.01
46	A	122	121	0.08
47	A	85	85	0.01
48	A	70	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35728.3 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 35496.1 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 BLYP/3-21G*

A	B	C
0.43594	0.04059	0.03981

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.108	-0.197	-0.441
C2	2.063	-0.197	0.402
C3	0.789	0.613	0.216
C4	-0.475	-0.302	0.091
C5	-1.793	0.514	-0.048
C6	-3.045	-0.403	-0.155
H7	3.115	0.421	-1.344
H8	3.995	-0.809	-0.263
H9	2.089	-0.830	1.298
H10	0.646	1.285	1.085
H11	0.875	1.246	-0.686
H12	-0.353	-0.961	-0.787
H13	-0.542	-0.951	0.984
H14	-1.898	1.182	0.827
H15	-1.728	1.157	-0.945
H16	-3.967	0.195	-0.254
H17	-2.967	-1.065	-1.035
H18	-3.139	-1.037	0.743

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3422	2.5428	3.6238	4.9679	6.1632	1.0942	1.0927	2.1124	3.2534	2.6695	3.5612	3.9895	5.3451	5.0474	7.0879	6.1653	6.4131
C2	1.3422		1.5216	2.5594	3.9470	5.1428	2.1297	2.1331	1.0975	2.1614	2.1622	2.7992	2.7733	4.2161	4.2453	6.0780	5.3029	5.2802
C3	2.5428	1.5216		1.5657	2.5974	3.9840	2.8073	3.5404	2.2238	1.1079	1.1044	2.1886	2.1928	2.8138	2.8247	4.7970	4.2998	4.2927
C4	3.6238	2.5594	1.5657		1.5563	2.5838	3.9333	4.5130	2.8829	2.1832	2.1959	1.1047	1.1062	2.1839	2.1846	3.5435	2.8388	2.8391
C5	4.9679	3.9470	2.5974	1.5563		1.5558	5.0773	5.9416	4.3231	2.7983	2.8394	2.1901	2.1861	1.1058	1.1055	2.2064	2.2011	2.2004
C6	6.1632	5.1428	3.9840	2.5838	1.5558		6.3279	7.0530	5.3529	4.2448	4.2861	2.8211	2.8048	2.1893	2.1893	1.1030	1.1036	1.1036
H7	1.0942	2.1297	2.8073	3.9333	5.0773	6.3279		1.8590	3.0979	3.5695	2.4761	3.7747	4.5465	5.5159	4.9153	7.1688	6.2686	6.7522
H8	1.0927	2.1331	3.5404	4.5130	5.9416	7.0530	1.8590		2.4639	4.1737	3.7599	4.3824	4.7070	6.3157	6.0903	8.0250	7.0097	7.2082
H9	2.1124	1.0975	2.2238	2.8829	4.3231	5.3529	3.0979	2.4639		2.5696	3.1173	3.2138	2.6518	4.4911	4.8530	6.3348	5.5733	5.2610
H10	3.2534	2.1614	1.1079	2.1832	2.7983	4.2448	3.5695	4.1737	2.5696		1.7857	3.0906	2.5347	2.5599	3.1266	4.9257	4.8037	4.4538
H11	2.6695	2.1622	1.1044	2.1959	2.8394	4.2861	2.4761	3.7599	3.1173	1.7857		2.5278	3.1018	3.1597	2.6179	4.9734	4.4971	4.8336
H12	3.5612	2.7992	2.1886	1.1047	2.1901	2.8211	3.7747	4.3824	3.2138	3.0906	2.5278		1.7810	3.0962	2.5307	3.8314	2.6278	3.1795
H13	3.9895	2.7733	2.1928	1.1062	2.1861	2.8048	4.5465	4.7070	2.6518	2.5347	3.1018	1.7810		2.5333	3.0943	3.8182	3.1579	2.6098
H14	5.3451	4.2161	2.8138	2.1839	1.1058	2.1893	5.5159	6.3157	4.4911	2.5599	3.1597	3.0962	2.5333		1.7798	2.5337	3.1076	2.5432
H15	5.0474	4.2453	2.8247	2.1846	1.1055	2.1893	4.9153	6.0903	4.8530	3.1266	2.6179	2.5307	3.0943	1.7798		2.5326	2.5457	3.1070
H16	7.0879	6.0780	4.7970	3.5435	2.2064	1.1030	7.1688	8.0250	6.3348	4.9257	4.9734	3.8314	3.8182	2.5337	2.5326		1.7880	1.7881
H17	6.1653	5.3029	4.2998	2.8388	2.2011	1.1036	6.2686	7.0097	5.5733	4.8037	4.4971	2.6278	3.1579	3.1076	2.5457	1.7880		1.7872
H18	6.4131	5.2802	4.2927	2.8391	2.2004	1.1036	6.7522	7.2082	5.2610	4.4538	4.8336	3.1795	2.6098	2.5432	3.1070	1.7881	1.7872

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	125.105	C1	C2	H9	119.621
C2	C1	H7	121.554	C2	C1	H8	122.001
C2	C3	C4	111.986	C2	C3	H10	109.567
C2	C3	H11	109.833	C3	C2	H9	115.268
C3	C4	C5	112.598	C3	C4	H12	108.855
C3	C4	H13	109.096	C4	C3	H10	108.271
C4	C3	H11	109.431	C4	C5	C6	112.246
C4	C5	H14	109.071	C4	C5	H15	109.136
C5	C4	H12	109.607	C5	C4	H13	109.214
C5	C6	H16	111.019	C5	C6	H17	110.568
C5	C6	H18	110.512	C6	C5	H14	109.521
C6	C5	H15	109.537	H7	C1	H8	116.444
H10	C3	H11	107.642	H12	C4	H13	107.332
H14	C5	H15	107.199	H16	C6	H17	108.248
H16	C6	H18	108.254	H17	C6	H18	108.142

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.351
2	C	-0.122
3	C	-0.396
4	C	-0.322
5	C	-0.346
6	C	-0.517
7	H	0.161
8	H	0.165
9	H	0.159
10	H	0.182
11	H	0.176
12	H	0.178
13	H	0.169
14	H	0.171
15	H	0.172
16	H	0.173
17	H	0.174
18	H	0.173

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

	x	y	z	Total
	-0.375	0.037	0.086	0.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.654	-0.875	-0.469
y	-0.875	-40.590	-1.043
z	-0.469	-1.043	-39.211

Traceless
	x	y	z
x	-0.754	-0.875	-0.469
y	-0.875	-0.657	-1.043
z	-0.469	-1.043	1.411

Polar
3z²-r²	2.822
x²-y²	-0.064
xy	-0.875
xz	-0.469
yz	-1.043

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

	x	y	z
x	12.186	-0.635	-1.125
y	-0.635	7.390	-0.553
z	-1.125	-0.553	8.189

<r²> (average value of r²) Å²

<r²>	291.255
(<r²>)^1/2	17.066

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

using model chemistry: BLYP/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: BLYP/3-21G*

States and conformations

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