CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-39.907631
Energy at 298.15K	-39.920336
HF Energy	-39.907631
Nuclear repulsion energy	128.749233

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3380	3054	35.95
2	A	3301	2983	11.90
3	A	3288	2971	40.51
4	A	3243	2930	174.52
5	A	3240	2927	86.15
6	A	3228	2916	22.77
7	A	3206	2896	11.60
8	A	3191	2883	7.72
9	A	3177	2870	29.86
10	A	3173	2867	130.63
11	A	3168	2862	6.46
12	A	3165	2859	13.61
13	A	1828	1652	14.43
14	A	1641	1483	4.31
15	A	1630	1473	0.97
16	A	1628	1471	5.61
17	A	1620	1463	0.77
18	A	1617	1461	2.23
19	A	1575	1423	1.36
20	A	1551	1402	1.23
21	A	1537	1389	1.09
22	A	1475	1333	0.26
23	A	1442	1302	0.42
24	A	1423	1285	0.18
25	A	1416	1280	0.52
26	A	1377	1244	8.54
27	A	1349	1219	0.18
28	A	1291	1166	0.24
29	A	1211	1094	2.90
30	A	1133	1023	13.57
31	A	1126	1017	0.60
32	A	1109	1002	4.61
33	A	1085	981	0.69
34	A	1049	948	61.84
35	A	1003	906	1.80
36	A	988	893	0.47
37	A	954	862	0.84
38	A	850	768	0.83
39	A	778	703	1.21
40	A	696	629	12.80
41	A	482	436	1.24
42	A	380	343	0.59
43	A	374	338	0.12
44	A	257	232	0.00
45	A	185	167	0.07
46	A	134	121	0.06
47	A	96	87	0.03
48	A	79	71	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38563.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34838.3 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 HF/CEP-121G*

A	B	C
0.45170	0.04124	0.04047

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.087	-0.178	-0.439
C2	2.048	-0.207	0.387
C3	0.775	0.594	0.220
C4	-0.474	-0.300	0.092
C5	-1.777	0.504	-0.034
C6	-3.020	-0.389	-0.165
H7	3.097	0.449	-1.318
H8	3.964	-0.779	-0.262
H9	2.092	-0.854	1.254
H10	0.654	1.250	1.083
H11	0.862	1.235	-0.655
H12	-0.359	-0.949	-0.776
H13	-0.537	-0.957	0.960
H14	-1.888	1.151	0.836
H15	-1.713	1.163	-0.900
H16	-3.925	0.207	-0.253
H17	-2.955	-1.025	-1.046
H18	-3.132	-1.036	0.703

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	2.5249	3.6019	4.9282	6.1165	1.0798	1.0782	2.0766	3.2050	2.6446	3.5475	3.9623	5.3047	5.0049	7.0253	6.1314	6.3808
C2	1.3276		1.5134	2.5407	3.9133	5.1011	2.1066	2.1028	1.0824	2.1329	2.1383	2.7747	2.7524	4.1876	4.2046	6.0218	5.2683	5.2555
C3	2.5249	1.5134		1.5410	2.5658	3.9386	2.7887	3.5058	2.2136	1.0905	1.0881	2.1583	2.1622	2.7892	2.7868	4.7396	4.2585	4.2607
C4	3.6019	2.5407	1.5410		1.5369	2.5606	3.9111	4.4778	2.8703	2.1580	2.1679	1.0894	1.0905	2.1591	2.1588	3.5058	2.8243	2.8252
C5	4.9282	3.9133	2.5658	1.5369		1.5363	5.0403	5.8875	4.2977	2.7769	2.8079	2.1618	2.1586	1.0899	1.0899	2.1798	2.1798	2.1800
C6	6.1165	5.1011	3.9386	2.5606	1.5363		6.2804	6.9957	5.3252	4.2118	4.2364	2.7867	2.7839	2.1581	2.1578	1.0878	1.0883	1.0884
H7	1.0798	2.1066	2.7887	3.9111	5.0403	6.2804		1.8373	3.0531	3.5171	2.4600	3.7672	4.5137	5.4753	4.8803	7.1065	6.2349	6.7147
H8	1.0782	2.1028	3.5058	4.4778	5.8875	6.9957	1.8373		2.4105	4.1090	3.7197	4.3574	4.6682	6.2594	6.0341	7.9511	6.9681	7.1663
H9	2.0766	1.0824	2.2136	2.8703	4.2977	5.3252	3.0531	2.4105		2.5540	3.0855	3.1840	2.6477	4.4757	4.8148	6.2930	5.5489	5.2560
H10	3.2050	2.1329	1.0905	2.1580	2.7769	4.2118	3.5171	4.1090	2.5540		1.7497	3.0523	2.5109	2.5554	3.0887	4.8825	4.7677	4.4390
H11	2.6446	2.1383	1.0881	2.1679	2.8079	4.2364	2.4600	3.7197	3.0855	1.7497		2.5054	3.0614	3.1292	2.5877	4.9130	4.4535	4.7912
H12	3.5475	2.7747	2.1583	1.0894	2.1618	2.7867	3.7672	4.3574	3.1840	3.0523	2.5054		1.7455	3.0574	2.5114	3.7852	2.6110	3.1438
H13	3.9623	2.7524	2.1622	1.0905	2.1586	2.7839	4.5137	4.6682	2.6477	2.5109	3.0614	1.7455		2.5066	3.0553	3.7820	3.1422	2.6084
H14	5.3047	4.1876	2.7892	2.1591	1.0899	2.1581	5.4753	6.2594	4.4757	2.5554	3.1292	3.0574	2.5066		1.7451	2.4958	3.0690	2.5203
H15	5.0049	4.2046	2.7868	2.1588	1.0899	2.1578	4.8803	6.0341	4.8148	3.0887	2.5877	2.5114	3.0553	1.7451		2.4953	2.5200	3.0689
H16	7.0253	6.0218	4.7396	3.5058	2.1798	1.0878	7.1065	7.9511	6.2930	4.8825	4.9130	3.7852	3.7820	2.4958	2.4953		1.7575	1.7574
H17	6.1314	5.2683	4.2585	2.8243	2.1798	1.0883	6.2349	6.9681	5.5489	4.7677	4.4535	2.6110	3.1422	3.0690	2.5200	1.7575		1.7575
H18	6.3808	5.2555	4.2607	2.8252	2.1800	1.0884	6.7147	7.1663	5.2560	4.4390	4.7912	3.1438	2.6084	2.5203	3.0689	1.7574	1.7575

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	125.305	C1	C2	H9	118.660
C2	C1	H7	121.762	C2	C1	H8	121.517
C2	C3	C4	112.561	C2	C3	H10	108.906
C2	C3	H11	109.473	C3	C2	H9	116.034
C3	C4	C5	112.944	C3	C4	H12	109.064
C3	C4	H13	109.301	C4	C3	H10	108.977
C4	C3	H11	109.892	C4	C5	C6	112.856
C4	C5	H14	109.382	C4	C5	H15	109.354
C5	C4	H12	109.620	C5	C4	H13	109.303
C5	C6	H16	111.192	C5	C6	H17	111.161
C5	C6	H18	111.169	C6	C5	H14	109.344
C6	C5	H15	109.321	H7	C1	H8	116.722
H10	C3	H11	106.861	H12	C4	H13	106.397
H14	C5	H15	106.375	H16	C6	H17	107.734
H16	C6	H18	107.722	H17	C6	H18	107.694

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	-0.001
3	C	-0.336
4	C	-0.318
5	C	-0.232
6	C	-0.503
7	H	0.183
8	H	0.174
9	H	0.189
10	H	0.156
11	H	0.165
12	H	0.150
13	H	0.141
14	H	0.140
15	H	0.141
16	H	0.171
17	H	0.152
18	H	0.151

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

	x	y	z	Total
	-0.394	0.087	0.100	0.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.769	-1.083	-0.658
y	-1.083	-41.349	-1.332
z	-0.658	-1.332	-39.331

Traceless
	x	y	z
x	-1.429	-1.083	-0.658
y	-1.083	-0.799	-1.332
z	-0.658	-1.332	2.229

Polar
3z²-r²	4.458
x²-y²	-0.420
xy	-1.083
xz	-0.658
yz	-1.332

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

	x	y	z
x	12.589	-0.309	-1.237
y	-0.309	8.428	-0.313
z	-1.237	-0.313	9.125

<r²> (average value of r²) Å²

<r²>	230.865
(<r²>)^1/2	15.194

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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