CCCBDB calculation results Page

using model chemistry: HF/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HF/6-31G

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-234.088119
Energy at 298.15K	-234.100759
HF Energy	-234.088119
Nuclear repulsion energy	226.891502

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	3306	2985	58.91
2	A	3294	2974	18.99
3	A	3256	2940	14.54
4	A	3252	2936	60.39
5	A	3251	2935	89.90
6	A	3226	2912	39.38
7	A	3220	2907	17.54
8	A	3199	2888	10.33
9	A	3182	2873	19.18
10	A	3177	2868	63.45
11	A	3175	2866	51.21
12	A	3159	2853	31.78
13	A	1903	1718	0.38
14	A	1666	1505	7.41
15	A	1657	1496	6.46
16	A	1654	1493	1.03
17	A	1653	1492	10.49
18	A	1645	1486	1.48
19	A	1640	1481	8.63
20	A	1586	1432	3.12
21	A	1578	1425	3.96
22	A	1532	1383	0.64
23	A	1497	1351	0.29
24	A	1480	1336	0.43
25	A	1453	1312	1.57
26	A	1446	1306	1.88
27	A	1390	1255	0.01
28	A	1302	1176	0.06
29	A	1234	1114	0.89
30	A	1210	1093	0.67
31	A	1183	1068	1.63
32	A	1156	1044	10.29
33	A	1125	1016	45.24
34	A	1107	999	0.90
35	A	1022	922	2.35
36	A	994	898	1.34
37	A	962	869	1.52
38	A	885	799	0.99
39	A	821	742	2.41
40	A	586	529	0.18
41	A	420	379	1.39
42	A	341	307	0.67
43	A	312	282	1.46
44	A	253	228	0.03
45	A	210	190	0.68
46	A	156	141	0.33
47	A	97	88	0.05
48	A	81	74	0.17

Unscaled Zero Point Vibrational Energy (zpe) 38965.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35182.1 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
0.50339	0.04019	0.03969

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	3.182	0.221	-0.155
C2	1.799	-0.358	-0.228
C3	0.746	0.090	0.440
C4	-0.643	-0.485	0.362
C5	-1.679	0.525	-0.159
C6	-3.098	-0.047	-0.192
H7	3.223	1.069	0.519
H8	3.898	-0.517	0.195
H9	3.520	0.553	-1.132
H10	1.680	-1.208	-0.882
H11	0.863	0.940	1.095
H12	-0.952	-0.822	1.351
H13	-0.643	-1.363	-0.277
H14	-1.388	0.846	-1.154
H15	-1.661	1.413	0.468
H16	-3.808	0.683	-0.564
H17	-3.152	-0.919	-0.836
H18	-3.421	-0.348	0.800

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5021	2.5119	3.9239	4.8710	6.2865	1.0837	1.0862	1.0862	2.1972	2.7308	4.5217	4.1419	4.7205	5.0265	7.0177	6.4726	6.6966
C2	1.5021		1.3249	2.5146	3.5887	4.9066	2.1503	2.1479	2.1479	1.0786	2.0759	3.2047	2.6402	3.5307	3.9482	5.7123	5.0195	5.3199
C3	2.5119	1.3249		1.5044	2.5350	3.8976	2.6651	3.2201	3.2227	2.0745	1.0795	2.1310	2.1335	2.7691	2.7463	4.7004	4.2236	4.2052
C4	3.9239	2.5146	1.5044		1.5383	2.5550	4.1692	4.5442	4.5434	2.7322	2.1985	1.0889	1.0865	2.1517	2.1565	3.4988	2.8149	2.8161
C5	4.8710	3.5887	2.5350	1.5383		1.5307	4.9782	5.6850	5.2899	3.8481	2.8645	2.1498	2.1574	1.0860	1.0871	2.1729	2.1716	2.1719
C6	6.2865	4.9066	3.8976	2.5550	1.5307		6.4580	7.0229	6.7120	4.9650	4.2804	2.7542	2.7872	2.1563	2.1530	1.0844	1.0853	1.0854
H7	1.0837	2.1503	2.6651	4.1692	4.9782	6.4580		1.7545	1.7546	3.0865	2.4326	4.6579	4.6359	4.9103	4.8959	7.1241	6.8141	6.7995
H8	1.0862	2.1479	3.2201	4.5442	5.6850	7.0229	1.7545		1.7463	2.5610	3.4850	4.9952	4.6431	5.6241	5.8910	7.8361	7.1370	7.3465
H9	1.0862	2.1479	3.2227	4.5434	5.2899	6.7120	1.7546	1.7463		2.5594	3.4885	5.2967	4.6619	4.9176	5.4904	7.3516	6.8397	7.2616
H10	2.1972	1.0786	2.0745	2.7322	3.8481	4.9650	3.0865	2.5610	2.5594		3.0309	3.4727	2.4049	3.7022	4.4554	5.8131	4.8410	5.4395
H11	2.7308	2.0759	1.0795	2.1985	2.8645	4.2804	2.4326	3.4850	3.4885	3.0309		2.5421	3.0746	3.1839	2.6431	4.9635	4.8278	4.4835
H12	4.5217	3.2047	2.1310	1.0889	2.1498	2.7542	4.6579	4.9952	5.2967	3.4727	2.5421		1.7433	3.0413	2.5052	3.7534	3.1038	2.5741
H13	4.1419	2.6402	2.1335	1.0865	2.1574	2.7872	4.6359	4.6431	4.6619	2.4049	3.0746	1.7433		2.4916	3.0496	3.7801	2.6092	3.1482
H14	4.7205	3.5307	2.7691	2.1517	1.0860	2.1563	4.9103	5.6241	4.9176	3.7022	3.1839	3.0413	2.4916		1.7404	2.4961	2.5162	3.0626
H15	5.0265	3.9482	2.7463	2.1565	1.0871	2.1530	4.8959	5.8910	5.4904	4.4554	2.6431	2.5052	3.0496	1.7404		2.4918	3.0604	2.5124
H16	7.0177	5.7123	4.7004	3.4988	2.1729	1.0844	7.1241	7.8361	7.3516	5.8131	4.9635	3.7534	3.7801	2.4961	2.4918		1.7526	1.7529
H17	6.4726	5.0195	4.2236	2.8149	2.1716	1.0853	6.8141	7.1370	6.8397	4.8410	4.8278	3.1038	2.6092	2.5162	3.0604	1.7526		1.7532
H18	6.6966	5.3199	4.2052	2.8161	2.1719	1.0854	6.7995	7.3465	7.2616	5.4395	4.4835	2.5741	3.1482	3.0626	2.5124	1.7529	1.7532

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.263	C1	C2	H10	115.755
C2	C1	H7	111.496	C2	C1	H8	111.149
C2	C1	H9	111.152	C2	C3	C4	125.326
C2	C3	H11	119.043	C3	C2	H10	118.983
C3	C4	C5	112.842	C3	C4	H12	109.477
C3	C4	H13	109.817	C4	C3	H11	115.630
C4	C5	C6	112.719	C4	C5	H14	108.937
C4	C5	H15	109.245	C5	C4	H12	108.621
C5	C4	H13	109.353	C5	C6	H16	111.238
C5	C6	H17	111.082	C5	C6	H18	111.098
C6	C5	H14	109.818	C6	C5	H15	109.494
H7	C1	H8	107.916	H7	C1	H9	107.930
H8	C1	H9	107.004	H12	C4	H13	106.528
H14	C5	H15	106.429	H16	C6	H17	107.749
H16	C6	H18	107.775	H17	C6	H18	107.734

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.493
2	C	-0.158
3	C	-0.142
4	C	-0.343
5	C	-0.294
6	C	-0.453
7	H	0.161
8	H	0.161
9	H	0.161
10	H	0.162
11	H	0.162
12	H	0.158
13	H	0.158
14	H	0.157
15	H	0.149
16	H	0.153
17	H	0.149
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
	0.029	0.035	-0.048	0.066
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.655	0.008	-0.662
y	0.008	-40.435	1.340
z	-0.662	1.340	-40.530

Traceless
	x	y	z
x	0.828	0.008	-0.662
y	0.008	-0.342	1.340
z	-0.662	1.340	-0.486

Polar
3z²-r²	-0.972
x²-y²	0.780
xy	0.008
xz	-0.662
yz	1.340

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

	x	y	z
x	12.271	-0.393	-1.138
y	-0.393	7.806	0.775
z	-1.138	0.775	7.806

<r²> (average value of r²) Å²

<r²>	295.679
(<r²>)^1/2	17.195

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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)