CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-234.261996
Energy at 298.15K	-234.274798
HF Energy	-234.261996
Nuclear repulsion energy	228.974242

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3052	21.75
2	A	3277	2984	4.06
3	A	3264	2972	30.03
4	A	3209	2922	70.65
5	A	3209	2921	117.77
6	A	3193	2907	21.89
7	A	3171	2887	14.61
8	A	3154	2872	22.84
9	A	3151	2868	29.00
10	A	3144	2862	78.14
11	A	3137	2856	3.62
12	A	3136	2855	3.69
13	A	1838	1673	19.42
14	A	1629	1483	6.56
15	A	1616	1472	0.98
16	A	1614	1469	6.12
17	A	1606	1463	0.77
18	A	1604	1461	2.85
19	A	1574	1433	1.56
20	A	1538	1401	1.84
21	A	1531	1394	0.57
22	A	1477	1345	0.16
23	A	1442	1313	0.38
24	A	1427	1300	0.08
25	A	1420	1293	0.24
26	A	1383	1259	6.64
27	A	1352	1231	0.06
28	A	1295	1179	0.20
29	A	1215	1106	2.72
30	A	1140	1038	10.01
31	A	1126	1025	0.21
32	A	1115	1015	3.09
33	A	1084	987	0.48
34	A	1064	969	59.00
35	A	1008	918	2.29
36	A	995	905	0.49
37	A	956	871	0.68
38	A	856	780	0.95
39	A	785	715	1.91
40	A	704	641	11.93
41	A	490	446	1.42
42	A	384	349	0.48
43	A	378	344	0.15
44	A	262	238	0.00
45	A	188	171	0.04
46	A	138	126	0.05
47	A	99	90	0.03
48	A	82	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38406.2 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34965.0 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 HF/aug-cc-pVTZ

A	B	C
0.46050	0.04171	0.04094

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.165	-0.434
C2	2.036	-0.213	0.378
C3	0.771	0.581	0.224
C4	-0.472	-0.302	0.085
C5	-1.766	0.500	-0.025
C6	-3.003	-0.380	-0.169
H7	3.083	0.477	-1.297
H8	3.945	-0.765	-0.264
H9	2.076	-0.875	1.228
H10	0.650	1.221	1.095
H11	0.856	1.235	-0.636
H12	-0.361	-0.935	-0.790
H13	-0.535	-0.970	0.940
H14	-1.872	1.131	0.853
H15	-1.700	1.171	-0.876
H16	-3.903	0.219	-0.244
H17	-2.942	-0.999	-1.057
H18	-3.116	-1.040	0.685

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3162	2.5057	3.5831	4.8989	6.0833	1.0755	1.0738	2.0631	3.1808	2.6284	3.5355	3.9419	5.2698	4.9741	6.9871	6.1019	6.3474
C2	1.3162		1.5010	2.5263	3.8884	5.0711	2.0920	2.0884	1.0784	2.1190	2.1258	2.7627	2.7384	4.1600	4.1768	5.9871	5.2396	5.2264
C3	2.5057	1.5010		1.5305	2.5499	3.9139	2.7694	3.4818	2.1975	1.0875	1.0847	2.1468	2.1501	2.7722	2.7688	4.7114	4.2332	4.2359
C4	3.5831	2.5263	1.5305		1.5257	2.5450	3.8926	4.4548	2.8507	2.1441	2.1552	1.0862	1.0873	2.1457	2.1453	3.4862	2.8091	2.8097
C5	4.8989	3.8884	2.5499	1.5257		1.5249	5.0126	5.8537	4.2680	2.7584	2.7902	2.1487	2.1462	1.0866	1.0866	2.1671	2.1669	2.1670
C6	6.0833	5.0711	3.9139	2.5450	1.5249		6.2485	6.9593	5.2907	4.1838	4.2089	2.7701	2.7693	2.1460	2.1456	1.0839	1.0848	1.0849
H7	1.0755	2.0920	2.7694	3.8926	5.0126	6.2485		1.8309	3.0359	3.4917	2.4437	3.7568	4.4930	5.4410	4.8514	7.0696	6.2073	6.6821
H8	1.0738	2.0884	3.4818	4.4548	5.8537	6.9593	1.8309		2.3941	4.0799	3.6991	4.3417	4.6435	6.2196	5.9992	7.9097	6.9362	7.1295
H9	2.0631	1.0784	2.1975	2.8507	4.2680	5.2907	3.0359	2.3941		2.5384	3.0690	3.1652	2.6285	4.4445	4.7827	6.2542	5.5150	5.2225
H10	3.1808	2.1190	1.0875	2.1441	2.7584	4.1838	3.4917	4.0799	2.5384		1.7436	3.0375	2.4961	2.5356	3.0678	4.8508	4.7393	4.4113
H11	2.6284	2.1258	1.0847	2.1552	2.7902	4.2089	2.4437	3.6991	3.0690	1.7436		2.4930	3.0469	3.1099	2.5677	4.8817	4.4257	4.7636
H12	3.5355	2.7627	2.1468	1.0862	2.1487	2.7701	3.7568	4.3417	3.1652	3.0375	2.4930		1.7395	3.0420	2.4973	3.7650	2.5949	3.1264
H13	3.9419	2.7384	2.1501	1.0873	2.1462	2.7693	4.4930	4.6435	2.6285	2.4961	3.0469	1.7395		2.4924	3.0403	3.7634	3.1278	2.5942
H14	5.2698	4.1600	2.7722	2.1457	1.0866	2.1460	5.4410	6.2196	4.4445	2.5356	3.1099	3.0420	2.4924		1.7385	2.4821	3.0546	2.5073
H15	4.9741	4.1768	2.7688	2.1453	1.0866	2.1456	4.8514	5.9992	4.7827	3.0678	2.5677	2.4973	3.0403	1.7385		2.4818	2.5066	3.0545
H16	6.9871	5.9871	4.7114	3.4862	2.1671	1.0839	7.0696	7.9097	6.2542	4.8508	4.8817	3.7650	3.7634	2.4821	2.4818		1.7519	1.7518
H17	6.1019	5.2396	4.2332	2.8091	2.1669	1.0848	6.2073	6.9362	5.5150	4.7393	4.4257	2.5949	3.1278	3.0546	2.5066	1.7519		1.7516
H18	6.3474	5.2264	4.2359	2.8097	2.1670	1.0849	6.6821	7.1295	5.2225	4.4113	4.7636	3.1264	2.5942	2.5073	3.0545	1.7518	1.7516

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	125.467	C1	C2	H9	118.651
C2	C1	H7	121.698	C2	C1	H8	121.474
C2	C3	C4	112.885	C2	C3	H10	108.843
C2	C3	H11	109.538	C3	C2	H9	115.881
C3	C4	C5	113.096	C3	C4	H12	109.077
C3	C4	H13	109.276	C4	C3	H10	108.789
C4	C3	H11	109.821	C4	C5	C6	113.075
C4	C5	H14	109.296	C4	C5	H15	109.264
C5	C4	H12	109.553	C5	C4	H13	109.291
C5	C6	H16	111.216	C5	C6	H17	111.137
C5	C6	H18	111.146	C6	C5	H14	109.372
C6	C5	H15	109.345	H7	C1	H8	116.829
H10	C3	H11	106.773	H12	C4	H13	106.321
H14	C5	H15	106.260	H16	C6	H17	107.759
H16	C6	H18	107.749	H17	C6	H18	107.665

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.070
2	C	-0.249
3	C	-0.098
4	C	-0.363
5	C	-0.471
6	C	-0.991
7	H	0.216
8	H	0.522
9	H	0.206
10	H	0.262
11	H	0.175
12	H	0.291
13	H	0.251
14	H	0.256
15	H	0.254
16	H	0.268
17	H	0.267
18	H	0.274

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

	x	y	z	Total
	-0.442	0.109	0.115	0.470
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.972	-0.927	-0.608
y	-0.927	-41.326	-1.280
z	-0.608	-1.280	-39.521

Traceless
	x	y	z
x	-1.548	-0.927	-0.608
y	-0.927	-0.580	-1.280
z	-0.608	-1.280	2.128

Polar
3z²-r²	4.257
x²-y²	-0.646
xy	-0.927
xz	-0.608
yz	-1.280

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

	x	y	z
x	13.709	-0.075	-0.906
y	-0.075	9.474	-0.093
z	-0.906	-0.093	9.675

<r²> (average value of r²) Å²

<r²>	284.242
(<r²>)^1/2	16.859

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

using model chemistry: HF/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: HF/aug-cc-pVTZ

States and conformations

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