CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.289628
Energy at 298.15K	-234.302105
HF Energy	-234.289628
Nuclear repulsion energy	227.856927

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3253	3134	16.33
2	A	3169	3053	3.42
3	A	3157	3041	22.76
4	A	3141	3025	39.15
5	A	3140	3025	44.29
6	A	3120	3005	16.35
7	A	3097	2984	1.53
8	A	3085	2972	5.22
9	A	3064	2951	57.61
10	A	3061	2949	13.99
11	A	3053	2941	0.48
12	A	3045	2933	10.01
13	A	1734	1671	10.13
14	A	1567	1510	9.31
15	A	1563	1506	10.59
16	A	1552	1495	6.85
17	A	1540	1484	0.29
18	A	1531	1475	3.20
19	A	1504	1449	1.82
20	A	1459	1406	8.20
21	A	1402	1351	0.96
22	A	1383	1332	0.78
23	A	1373	1323	0.58
24	A	1363	1313	0.14
25	A	1351	1302	0.43
26	A	1315	1267	0.62
27	A	1286	1239	0.65
28	A	1224	1179	0.55
29	A	1151	1109	6.87
30	A	1088	1049	9.39
31	A	1073	1033	0.79
32	A	1052	1013	10.03
33	A	1030	992	0.82
34	A	980	944	47.39
35	A	964	928	16.49
36	A	955	920	2.37
37	A	918	884	2.77
38	A	822	792	1.53
39	A	753	726	6.71
40	A	663	639	14.84
41	A	471	454	1.03
42	A	366	353	0.68
43	A	366	353	0.06
44	A	248	239	0.00
45	A	180	174	0.01
46	A	126	121	0.10
47	A	89	85	0.01
48	A	70	68	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36949.4 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35593.3 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 HSEh1PBE/3-21G

A	B	C
0.44042	0.04183	0.04102

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.061	-0.200	-0.440
C2	2.031	-0.193	0.401
C3	0.775	0.612	0.213
C4	-0.468	-0.295	0.097
C5	-1.767	0.510	-0.052
C6	-2.996	-0.404	-0.155
H7	3.062	0.411	-1.340
H8	3.941	-0.811	-0.265
H9	2.058	-0.818	1.294
H10	0.635	1.287	1.071
H11	0.861	1.233	-0.687
H12	-0.344	-0.959	-0.769
H13	-0.537	-0.932	0.990
H14	-1.875	1.182	0.811
H15	-1.699	1.142	-0.948
H16	-3.918	0.180	-0.263
H17	-2.909	-1.070	-1.022
H18	-3.088	-1.026	0.744

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3301	2.5126	3.5708	4.8954	6.0676	1.0873	1.0856	2.0968	3.2222	2.6376	3.5041	3.9403	5.2762	4.9714	6.9913	6.0606	6.3159
C2	1.3301		1.5037	2.5194	3.8890	5.0624	2.1116	2.1155	1.0905	2.1421	2.1423	2.7562	2.7362	4.1611	4.1850	5.9972	5.2146	5.1972
C3	2.5126	1.5037		1.5425	2.5577	3.9228	2.7721	3.5042	2.2045	1.1008	1.0979	2.1644	2.1696	2.7755	2.7837	4.7363	4.2331	4.2285
C4	3.5708	2.5194	1.5425		1.5352	2.5433	3.8758	4.4540	2.8441	2.1605	2.1714	1.0982	1.0996	2.1609	2.1611	3.5007	2.7942	2.7958
C5	4.8954	3.8890	2.5577	1.5352		1.5350	4.9988	5.8629	4.2670	2.7632	2.7987	2.1673	2.1630	1.0989	1.0987	2.1860	2.1765	2.1761
C6	6.0676	5.0624	3.9228	2.5433	1.5350		6.2269	6.9504	5.2743	4.1889	4.2240	2.7788	2.7638	2.1686	2.1685	1.0958	1.0966	1.0966
H7	1.0873	2.1116	2.7721	3.8758	4.9988	6.2269		1.8491	3.0752	3.5317	2.4389	3.7155	4.4926	5.4401	4.8326	7.0662	6.1598	6.6502
H8	1.0856	2.1155	3.5042	4.4540	5.8629	6.9504	1.8491		2.4453	4.1378	3.7211	4.3171	4.6522	6.2416	6.0074	7.9211	6.8962	7.1042
H9	2.0968	1.0905	2.2045	2.8441	4.2670	5.2743	3.0752	2.4453		2.5509	3.0936	3.1694	2.6151	4.4388	4.7942	6.2553	5.4857	5.1791
H10	3.2222	2.1421	1.1008	2.1605	2.7632	4.1889	3.5317	4.1378	2.5509		1.7741	3.0643	2.5109	2.5256	3.0897	4.8714	4.7423	4.3945
H11	2.6376	2.1423	1.0979	2.1714	2.7987	4.2240	2.4389	3.7211	3.0936	1.7741		2.5033	3.0752	3.1195	2.5744	4.9117	4.4299	4.7689
H12	3.5041	2.7562	2.1644	1.0982	2.1673	2.7788	3.7155	4.3171	3.1694	3.0643	2.5033		1.7692	3.0697	2.5066	3.7849	2.5795	3.1338
H13	3.9403	2.7362	2.1696	1.0996	2.1630	2.7638	4.4926	4.6522	2.6151	2.5109	3.0752	1.7692		2.5084	3.0673	3.7730	3.1127	2.5643
H14	5.2762	4.1611	2.7755	2.1609	1.0989	2.1686	5.4401	6.2416	4.4388	2.5256	3.1195	3.0697	2.5084		1.7681	2.5156	3.0811	2.5193
H15	4.9714	4.1850	2.7837	2.1611	1.0987	2.1685	4.8326	6.0074	4.7942	3.0897	2.5744	2.5066	3.0673	1.7681		2.5138	2.5219	3.0807
H16	6.9913	5.9972	4.7363	3.5007	2.1860	1.0958	7.0662	7.9211	6.2553	4.8714	4.9117	3.7849	3.7730	2.5156	2.5138		1.7762	1.7763
H17	6.0606	5.2146	4.2331	2.7942	2.1765	1.0966	6.1598	6.8962	5.4857	4.7423	4.4299	2.5795	3.1127	3.0811	2.5219	1.7762		1.7750
H18	6.3159	5.1972	4.2285	2.7958	2.1761	1.0966	6.6502	7.1042	5.1791	4.3945	4.7689	3.1338	2.5643	2.5193	3.0807	1.7763	1.7750

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	124.803	C1	C2	H9	119.727
C2	C1	H7	121.415	C2	C1	H8	121.941
C2	C3	C4	111.594	C2	C3	H10	109.703
C2	C3	H11	109.885	C3	C2	H9	115.460
C3	C4	C5	112.408	C3	C4	H12	108.929
C3	C4	H13	109.255	C4	C3	H10	108.482
C4	C3	H11	109.492	C4	C5	C6	111.863
C4	C5	H14	109.116	C4	C5	H15	109.143
C5	C4	H12	109.653	C5	C4	H13	109.241
C5	C6	H16	111.291	C5	C6	H17	110.488
C5	C6	H18	110.450	C6	C5	H14	109.726
C6	C5	H15	109.734	H7	C1	H8	116.644
H10	C3	H11	107.588	H12	C4	H13	107.218
H14	C5	H15	107.139	H16	C6	H17	108.223
H16	C6	H18	108.226	H17	C6	H18	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.426
2	C	-0.177
3	C	-0.483
4	C	-0.403
5	C	-0.436
6	C	-0.621
7	H	0.202
8	H	0.207
9	H	0.209
10	H	0.225
11	H	0.218
12	H	0.220
13	H	0.209
14	H	0.212
15	H	0.213
16	H	0.211
17	H	0.211
18	H	0.210

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

	x	y	z	Total
	-0.364	0.027	0.080	0.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.341	-1.001	-0.567
y	-1.001	-40.408	-1.168
z	-0.567	-1.168	-38.848

Traceless
	x	y	z
x	-0.713	-1.001	-0.567
y	-1.001	-0.813	-1.168
z	-0.567	-1.168	1.526

Polar
3z²-r²	3.052
x²-y²	0.067
xy	-1.001
xz	-0.567
yz	-1.168

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

	x	y	z
x	11.582	-0.616	-1.153
y	-0.616	7.215	-0.520
z	-1.153	-0.520	8.054

<r²> (average value of r²) Å²

<r²>	283.559
(<r²>)^1/2	16.839

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

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