CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-234.217735
Energy at 298.15K	-234.230520
HF Energy	-234.217735
Nuclear repulsion energy	228.646896

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3047	34.72
2	A	3295	2980	8.38
3	A	3282	2968	42.36
4	A	3232	2923	150.85
5	A	3231	2922	83.96
6	A	3215	2907	27.31
7	A	3193	2888	14.87
8	A	3178	2874	22.19
9	A	3173	2870	29.32
10	A	3167	2864	104.74
11	A	3161	2859	4.92
12	A	3159	2857	5.88
13	A	1856	1678	12.94
14	A	1643	1486	6.37
15	A	1632	1476	6.54
16	A	1631	1476	1.62
17	A	1621	1466	0.66
18	A	1617	1463	2.50
19	A	1583	1432	1.54
20	A	1553	1404	2.10
21	A	1543	1395	0.78
22	A	1485	1343	0.22
23	A	1454	1315	0.46
24	A	1436	1299	0.09
25	A	1430	1293	0.44
26	A	1389	1256	4.86
27	A	1359	1229	0.07
28	A	1300	1175	0.23
29	A	1220	1103	2.52
30	A	1143	1033	10.85
31	A	1130	1022	0.40
32	A	1120	1013	4.53
33	A	1090	986	0.58
34	A	1055	954	55.78
35	A	1013	916	2.76
36	A	999	904	0.41
37	A	961	869	0.97
38	A	858	776	0.85
39	A	785	710	1.90
40	A	703	636	12.02
41	A	491	444	1.20
42	A	385	349	0.57
43	A	379	343	0.10
44	A	264	239	0.00
45	A	188	170	0.05
46	A	139	125	0.03
47	A	100	90	0.02
48	A	81	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38644.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34950.0 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/6-311G*

A	B	C
0.45624	0.04165	0.04087

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.071	-0.176	-0.436
C2	2.039	-0.206	0.383
C3	0.772	0.588	0.221
C4	-0.471	-0.299	0.093
C5	-1.768	0.500	-0.033
C6	-3.004	-0.385	-0.165
H7	3.082	0.450	-1.314
H8	3.948	-0.775	-0.262
H9	2.082	-0.852	1.248
H10	0.652	1.244	1.082
H11	0.856	1.234	-0.649
H12	-0.356	-0.948	-0.772
H13	-0.536	-0.956	0.958
H14	-1.879	1.148	0.834
H15	-1.703	1.160	-0.896
H16	-3.908	0.209	-0.254
H17	-2.942	-1.021	-1.043
H18	-3.121	-1.032	0.700

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3181	2.5099	3.5832	4.9020	6.0846	1.0776	1.0761	2.0669	3.1889	2.6341	3.5290	3.9447	5.2785	4.9782	6.9919	6.1022	6.3524
C2	1.3181		1.5039	2.5284	3.8938	5.0760	2.0973	2.0937	1.0804	2.1240	2.1302	2.7609	2.7427	4.1692	4.1835	5.9954	5.2449	5.2345
C3	2.5099	1.5039		1.5325	2.5539	3.9189	2.7770	3.4893	2.2014	1.0890	1.0864	2.1493	2.1539	2.7776	2.7747	4.7196	4.2406	4.2434
C4	3.5832	2.5284	1.5325		1.5281	2.5477	3.8943	4.4585	2.8564	2.1493	2.1585	1.0876	1.0887	2.1502	2.1498	3.4915	2.8139	2.8152
C5	4.9020	3.8938	2.5539	1.5281		1.5268	5.0166	5.8603	4.2767	2.7664	2.7928	2.1531	2.1496	1.0881	1.0880	2.1716	2.1714	2.1717
C6	6.0846	5.0760	3.9189	2.5477	1.5268		6.2502	6.9635	5.2994	4.1929	4.2137	2.7743	2.7713	2.1488	2.1484	1.0853	1.0861	1.0862
H7	1.0776	2.0973	2.7770	3.8943	5.0166	6.2502		1.8313	3.0427	3.5037	2.4524	3.7513	4.4977	5.4508	4.8557	7.0747	6.2074	6.6877
H8	1.0761	2.0937	3.4893	4.4585	5.8603	6.9635	1.8313		2.4014	4.0912	3.7072	4.3376	4.6502	6.2324	6.0060	7.9172	6.9383	7.1378
H9	2.0669	1.0804	2.2014	2.8564	4.2767	5.2994	3.0427	2.4014		2.5422	3.0747	3.1677	2.6358	4.4562	4.7927	6.2659	5.5244	5.2341
H10	3.1889	2.1240	1.0890	2.1493	2.7664	4.1929	3.5037	4.0912	2.5422		1.7435	3.0429	2.5029	2.5449	3.0771	4.8637	4.7505	4.4226
H11	2.6341	2.1302	1.0864	2.1585	2.7928	4.2137	2.4524	3.7072	3.0747	1.7435		2.4989	3.0520	3.1119	2.5716	4.8891	4.4343	4.7712
H12	3.5290	2.7609	2.1493	1.0876	2.1531	2.7743	3.7513	4.3376	3.1677	3.0429	2.4989		1.7397	3.0481	2.5043	3.7713	2.6009	3.1326
H13	3.9447	2.7427	2.1539	1.0887	2.1496	2.7713	4.4977	4.6502	2.6358	2.5029	3.0520	1.7397		2.4990	3.0457	3.7679	3.1305	2.5985
H14	5.2785	4.1692	2.7776	2.1502	1.0881	2.1488	5.4508	6.2324	4.4562	2.5449	3.1119	3.0481	2.4990		1.7391	2.4870	3.0597	2.5129
H15	4.9782	4.1835	2.7747	2.1498	1.0880	2.1484	4.8557	6.0060	4.7927	3.0771	2.5716	2.5043	3.0457	1.7391		2.4862	2.5127	3.0596
H16	6.9919	5.9954	4.7196	3.4915	2.1716	1.0853	7.0747	7.9172	6.2659	4.8637	4.8891	3.7713	3.7679	2.4870	2.4862		1.7521	1.7520
H17	6.1022	5.2449	4.2406	2.8139	2.1714	1.0861	6.2074	6.9383	5.5244	4.7505	4.4343	2.6009	3.1305	3.0597	2.5127	1.7521		1.7522
H18	6.3524	5.2345	4.2434	2.8152	2.1717	1.0862	6.6877	7.1378	5.2341	4.4226	4.7712	3.1326	2.5985	2.5129	3.0596	1.7520	1.7522

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	125.463	C1	C2	H9	118.686
C2	C1	H7	121.867	C2	C1	H8	121.638
C2	C3	C4	112.751	C2	C3	H10	108.946
C2	C3	H11	109.594	C3	C2	H9	115.849
C3	C4	C5	113.115	C3	C4	H12	109.049
C3	C4	H13	109.344	C4	C3	H10	108.973
C4	C3	H11	109.842	C4	C5	C6	113.013
C4	C5	H14	109.396	C4	C5	H15	109.368
C5	C4	H12	109.651	C5	C4	H13	109.308
C5	C6	H16	111.352	C5	C6	H17	111.290
C5	C6	H18	111.306	C6	C5	H14	109.373
C6	C5	H15	109.349	H7	C1	H8	116.495
H10	C3	H11	106.537	H12	C4	H13	106.135
H14	C5	H15	106.108	H16	C6	H17	107.585
H16	C6	H18	107.572	H17	C6	H18	107.538

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.450
2	C	-0.184
3	C	-0.440
4	C	-0.398
5	C	-0.404
6	C	-0.611
7	H	0.211
8	H	0.218
9	H	0.204
10	H	0.216
11	H	0.213
12	H	0.211
13	H	0.199
14	H	0.200
15	H	0.200
16	H	0.209
17	H	0.205
18	H	0.204

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

	x	y	z	Total
	-0.337	0.080	0.106	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.816	-1.052	-0.587
y	-1.052	-41.482	-1.279
z	-0.587	-1.279	-39.577

Traceless
	x	y	z
x	-1.287	-1.052	-0.587
y	-1.052	-0.785	-1.279
z	-0.587	-1.279	2.072

Polar
3z²-r²	4.145
x²-y²	-0.334
xy	-1.052
xz	-0.587
yz	-1.279

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

	x	y	z
x	12.279	-0.336	-1.201
y	-0.336	8.130	-0.362
z	-1.201	-0.362	8.766

<r²> (average value of r²) Å²

<r²>	284.802
(<r²>)^1/2	16.876

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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