CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.083602
Energy at 298.15K	-234.096436
HF Energy	-234.083602
Nuclear repulsion energy	228.327972

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3071	30.96
2	A	3321	2999	6.82
3	A	3302	2982	32.83
4	A	3252	2936	68.68
5	A	3251	2935	93.83
6	A	3227	2913	44.71
7	A	3204	2893	6.30
8	A	3191	2881	10.91
9	A	3182	2873	33.37
10	A	3174	2865	92.52
11	A	3167	2859	2.28
12	A	3162	2855	13.76
13	A	1867	1686	11.43
14	A	1669	1507	8.02
15	A	1657	1496	7.14
16	A	1657	1496	2.27
17	A	1651	1491	0.70
18	A	1646	1486	2.56
19	A	1611	1454	1.24
20	A	1579	1426	3.99
21	A	1538	1388	1.02
22	A	1510	1363	0.64
23	A	1469	1326	0.52
24	A	1457	1315	0.07
25	A	1446	1306	0.33
26	A	1432	1293	0.69
27	A	1382	1248	0.14
28	A	1327	1198	0.44
29	A	1241	1120	3.25
30	A	1172	1059	6.46
31	A	1149	1038	0.95
32	A	1143	1032	0.55
33	A	1110	1002	78.34
34	A	1098	991	1.80
35	A	1039	938	2.79
36	A	1021	922	0.68
37	A	972	878	1.63
38	A	888	802	0.94
39	A	810	731	3.05
40	A	718	648	12.48
41	A	502	454	1.08
42	A	394	356	0.47
43	A	385	348	0.07
44	A	255	230	0.00
45	A	190	172	0.03
46	A	134	121	0.05
47	A	97	88	0.01
48	A	77	70	0.02

Unscaled Zero Point Vibrational Energy (zpe) 39061.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35268.6 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/6-31G

A	B	C
0.45510	0.04150	0.04073

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.077	-0.178	-0.436
C2	2.041	-0.205	0.387
C3	0.775	0.590	0.219
C4	-0.472	-0.301	0.092
C5	-1.771	0.503	-0.034
C6	-3.010	-0.386	-0.164
H7	3.089	0.443	-1.314
H8	3.953	-0.774	-0.264
H9	2.077	-0.844	1.254
H10	0.648	1.249	1.076
H11	0.856	1.228	-0.656
H12	-0.359	-0.948	-0.774
H13	-0.537	-0.955	0.959
H14	-1.879	1.149	0.834
H15	-1.704	1.159	-0.898
H16	-3.913	0.208	-0.252
H17	-2.945	-1.021	-1.042
H18	-3.121	-1.031	0.702

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3236	2.5138	3.5907	4.9122	6.0973	1.0752	1.0736	2.0743	3.1973	2.6383	3.5376	3.9518	5.2855	4.9862	7.0036	6.1107	6.3596
C2	1.3236		1.5041	2.5322	3.8997	5.0846	2.1002	2.0987	1.0785	2.1280	2.1321	2.7675	2.7456	4.1710	4.1878	6.0026	5.2501	5.2374
C3	2.5138	1.5041		1.5378	2.5598	3.9279	2.7796	3.4921	2.1966	1.0887	1.0861	2.1532	2.1580	2.7808	2.7781	4.7272	4.2449	4.2473
C4	3.5907	2.5322	1.5378		1.5326	2.5526	3.9004	4.4649	2.8539	2.1510	2.1591	1.0869	1.0881	2.1522	2.1519	3.4955	2.8138	2.8146
C5	4.9122	3.8997	2.5598	1.5326		1.5310	5.0260	5.8694	4.2758	2.7642	2.7950	2.1556	2.1526	1.0874	1.0873	2.1735	2.1716	2.1718
C6	6.0973	5.0846	3.9279	2.5526	1.5310		6.2620	6.9753	5.3015	4.1951	4.2185	2.7781	2.7753	2.1528	2.1524	1.0845	1.0852	1.0853
H7	1.0752	2.1002	2.7796	3.9004	5.0260	6.2620		1.8251	3.0459	3.5098	2.4570	3.7571	4.5025	5.4580	4.8641	7.0862	6.2146	6.6935
H8	1.0736	2.0987	3.4921	4.4649	5.8694	6.9753	1.8251		2.4144	4.1002	3.7091	4.3458	4.6578	6.2383	6.0122	7.9277	6.9461	7.1448
H9	2.0743	1.0785	2.1966	2.8539	4.2758	5.3015	3.0459	2.4144		2.5413	3.0721	3.1713	2.6334	4.4499	4.7902	6.2660	5.5247	5.2310
H10	3.1973	2.1280	1.0887	2.1510	2.7642	4.1951	3.5098	4.1002	2.5413		1.7444	3.0437	2.5058	2.5406	3.0723	4.8636	4.7485	4.4212
H11	2.6383	2.1321	1.0861	2.1591	2.7950	4.2185	2.4570	3.7091	3.0721	1.7444		2.4952	3.0523	3.1150	2.5722	4.8935	4.4328	4.7710
H12	3.5376	2.7675	2.1532	1.0869	2.1556	2.7781	3.7571	4.3458	3.1713	3.0437	2.4952		1.7420	3.0485	2.5032	3.7739	2.6006	3.1328
H13	3.9518	2.7456	2.1580	1.0881	2.1526	2.7753	4.5025	4.6578	2.6334	2.5058	3.0523	1.7420		2.4988	3.0465	3.7706	3.1313	2.5978
H14	5.2855	4.1710	2.7808	2.1522	1.0874	2.1528	5.4580	6.2383	4.4499	2.5406	3.1150	3.0485	2.4988		1.7408	2.4908	3.0601	2.5127
H15	4.9862	4.1878	2.7781	2.1519	1.0873	2.1524	4.8641	6.0122	4.7902	3.0723	2.5722	2.5032	3.0465	1.7408		2.4903	2.5122	3.0600
H16	7.0036	6.0026	4.7272	3.4955	2.1735	1.0845	7.0862	7.9277	6.2660	4.8636	4.8935	3.7739	3.7706	2.4908	2.4903		1.7529	1.7528
H17	6.1107	5.2501	4.2449	2.8138	2.1716	1.0852	6.2146	6.9461	5.5247	4.7485	4.4328	2.6006	3.1313	3.0601	2.5122	1.7529		1.7531
H18	6.3596	5.2374	4.2473	2.8146	2.1718	1.0853	6.6935	7.1448	5.2310	4.4212	4.7710	3.1328	2.5978	2.5127	3.0600	1.7528	1.7531

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	125.369	C1	C2	H9	119.073
C2	C1	H7	121.865	C2	C1	H8	121.849
C2	C3	C4	112.695	C2	C3	H10	109.272
C2	C3	H11	109.744	C3	C2	H9	115.558
C3	C4	C5	112.961	C3	C4	H12	109.032
C3	C4	H13	109.336	C4	C3	H10	108.752
C4	C3	H11	109.537	C4	C5	C6	112.860
C4	C5	H14	109.288	C4	C5	H15	109.267
C5	C4	H12	109.583	C5	C4	H13	109.275
C5	C6	H16	111.261	C5	C6	H17	111.059
C5	C6	H18	111.071	C6	C5	H14	109.443
C6	C5	H15	109.417	H7	C1	H8	116.285
H10	C3	H11	106.655	H12	C4	H13	106.444
H14	C5	H15	106.358	H16	C6	H17	107.780
H16	C6	H18	107.771	H17	C6	H18	107.737

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.106
3	C	-0.353
4	C	-0.287
5	C	-0.300
6	C	-0.451
7	H	0.156
8	H	0.159
9	H	0.168
10	H	0.163
11	H	0.161
12	H	0.158
13	H	0.148
14	H	0.150
15	H	0.150
16	H	0.152
17	H	0.150
18	H	0.149

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

	x	y	z	Total
	-0.353	0.052	0.114	0.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.528	-0.900	-0.455
y	-0.900	-41.234	-1.147
z	-0.455	-1.147	-39.729

Traceless
	x	y	z
x	-1.046	-0.900	-0.455
y	-0.900	-0.606	-1.147
z	-0.455	-1.147	1.652

Polar
3z²-r²	3.304
x²-y²	-0.294
xy	-0.900
xz	-0.455
yz	-1.147

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

	x	y	z
x	11.614	-0.494	-1.350
y	-0.494	7.399	-0.526
z	-1.350	-0.526	8.353

<r²> (average value of r²) Å²

<r²>	285.513
(<r²>)^1/2	16.897

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

using model chemistry: HF/6-31G

States and conformations

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

using model chemistry: HF/6-31G

States and conformations

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