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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.856625
Energy at 298.15K
HF Energy	-235.856625
Nuclear repulsion energy	226.223319

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3140	3002	50.05
2	A'	3128	2990	15.95
3	A'	3123	2986	36.86
4	A'	3123	2985	0.83
5	A'	3043	2910	30.09
6	A'	3042	2909	51.03
7	A'	3038	2905	33.86
8	A'	3028	2895	6.13
9	A'	1768	1690	1.04
10	A'	1508	1442	8.60
11	A'	1505	1438	8.17
12	A'	1494	1428	1.05
13	A'	1478	1413	2.06
14	A'	1431	1368	2.34
15	A'	1423	1360	3.16
16	A'	1412	1350	0.80
17	A'	1353	1294	0.73
18	A'	1343	1284	1.57
19	A'	1283	1227	5.78
20	A'	1173	1122	0.89
21	A'	1101	1053	8.91
22	A'	1099	1051	0.85
23	A'	1057	1010	1.07
24	A'	939	897	4.21
25	A'	916	875	3.31
26	A'	530	507	0.21
27	A'	393	376	1.13
28	A'	317	303	0.56
29	A'	142	136	0.03
30	A"	3112	2975	56.63
31	A"	3100	2964	20.87
32	A"	3078	2942	26.01
33	A"	3053	2919	1.79
34	A"	1506	1440	7.59
35	A"	1482	1417	6.45
36	A"	1343	1284	0.07
37	A"	1272	1216	0.00
38	A"	1126	1076	0.00
39	A"	1081	1033	0.27
40	A"	998	954	36.49
41	A"	898	858	0.11
42	A"	780	746	1.31
43	A"	707	676	1.84
44	A"	262	251	3.19
45	A"	233	223	0.27
46	A"	194	185	0.86
47	A"	89	85	0.04
48	A"	120i	115i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36260.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34664.8 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 wB97X-D/cc-pVTZ

A	B	C
0.59296	0.03924	0.03783

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.651	3.174	0.000
C2	0.927	1.705	0.000
C3	0.000	0.760	0.000
C4	0.270	-0.722	0.000
C5	-1.003	-1.563	0.000
C6	-0.724	-3.060	0.000
H7	-0.421	3.375	0.000
H8	1.088	3.656	0.877
H9	1.088	3.656	-0.877
H10	1.973	1.409	0.000
H11	-1.045	1.062	0.000
H12	0.873	-0.988	0.874
H13	0.873	-0.988	-0.874
H14	-1.604	-1.301	-0.875
H15	-1.604	-1.301	0.875
H16	-1.649	-3.638	0.000
H17	-0.149	-3.351	-0.881
H18	-0.149	-3.351	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4953	2.5000	3.9147	5.0178	6.3844	1.0901	1.0922	1.0922	2.2055	2.7080	4.2585	4.2585	5.0869	5.0869	7.1897	6.6325	6.6325
C2	1.4953		1.3234	2.5140	3.7954	5.0432	2.1462	2.1457	2.1457	1.0870	2.0738	2.8312	2.8312	4.0257	4.0257	5.9311	5.2432	5.2432
C3	2.5000	1.3234		1.5068	2.5309	3.8888	2.6480	3.2155	3.2155	2.0773	1.0874	2.1404	2.1404	2.7545	2.7545	4.6971	4.2071	4.2071
C4	3.9147	2.5140	1.5068		1.5260	2.5411	4.1546	4.5395	4.5395	2.7281	2.2166	1.0941	1.0941	2.1478	2.1478	3.4907	2.8040	2.8040
C5	5.0178	3.7954	2.5309	1.5260		1.5227	4.9723	5.6908	5.6908	4.2064	2.6262	2.1477	2.1477	1.0933	1.0933	2.1727	2.1678	2.1678
C6	6.3844	5.0432	3.8888	2.5411	1.5227		6.4423	7.0120	7.0120	5.2207	4.1353	2.7585	2.7585	2.1527	2.1527	1.0900	1.0915	1.0915
H7	1.0901	2.1462	2.6480	4.1546	4.9723	6.4423		1.7676	1.7676	3.0975	2.3949	4.6335	4.6335	4.9018	4.9018	7.1193	6.7883	6.7883
H8	1.0922	2.1457	3.2155	4.5395	5.6908	7.0120	1.7676		1.7542	2.5696	3.4705	4.6492	4.9679	5.9068	5.6410	7.8399	7.3294	7.1154
H9	1.0922	2.1457	3.2155	4.5395	5.6908	7.0120	1.7676	1.7542		2.5696	3.4705	4.9679	4.6492	5.6410	5.9068	7.8399	7.1154	7.3294
H10	2.2055	1.0870	2.0773	2.7281	4.2064	5.2207	3.0975	2.5696	2.5696		3.0378	2.7786	2.7786	4.5725	4.5725	6.2124	5.2857	5.2857
H11	2.7080	2.0738	1.0874	2.2166	2.6262	4.1353	2.3949	3.4705	3.4705	3.0378		2.9401	2.9401	2.5815	2.5815	4.7390	4.5885	4.5885
H12	4.2585	2.8312	2.1404	1.0941	2.1477	2.7585	4.6335	4.6492	4.9679	2.7786	2.9401		1.7471	3.0478	2.4966	3.7609	3.1155	2.5744
H13	4.2585	2.8312	2.1404	1.0941	2.1477	2.7585	4.6335	4.9679	4.6492	2.7786	2.9401	1.7471		2.4966	3.0478	3.7609	2.5744	3.1155
H14	5.0869	4.0257	2.7545	2.1478	1.0933	2.1527	4.9018	5.9068	5.6410	4.5725	2.5815	3.0478	2.4966		1.7494	2.4955	2.5135	3.0659
H15	5.0869	4.0257	2.7545	2.1478	1.0933	2.1527	4.9018	5.6410	5.9068	4.5725	2.5815	2.4966	3.0478	1.7494		2.4955	3.0659	2.5135
H16	7.1897	5.9311	4.6971	3.4907	2.1727	1.0900	7.1193	7.8399	7.8399	6.2124	4.7390	3.7609	3.7609	2.4955	2.4955		1.7629	1.7629
H17	6.6325	5.2432	4.2071	2.8040	2.1678	1.0915	6.7883	7.3294	7.1154	5.2857	4.5885	3.1155	2.5744	2.5135	3.0659	1.7629		1.7621
H18	6.6325	5.2432	4.2071	2.8040	2.1678	1.0915	6.7883	7.1154	7.3294	5.2857	4.5885	2.5744	3.1155	3.0659	2.5135	1.7629	1.7621

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.868		C1	C2	H10	116.423
C2	C1	H7	111.257		C2	C1	H8	111.091
C2	C1	H9	111.091		C2	C3	C4	125.190
C2	C3	H11	118.346		C3	C2	H10	118.709
C3	C4	C5	113.128		C3	C4	H12	109.749
C3	C4	H13	109.749		C4	C3	H11	116.465
C4	C5	C6	112.923		C4	C5	H14	109.051
C4	C5	H15	109.051		C5	C4	H12	108.999
C5	C4	H13	108.999		C5	C6	H16	111.449
C5	C6	H17	110.969		C5	C6	H18	110.969
C6	C5	H14	109.661		C6	C5	H15	109.661
H7	C1	H8	108.189		H7	C1	H9	108.189
H8	C1	H9	106.851		H12	C4	H13	105.963
H14	C5	H15	106.273		H16	C6	H17	107.822
H16	C6	H18	107.822		H17	C6	H18	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.233
2	C	-0.128
3	C	-0.183
4	C	-0.130
5	C	-0.170
6	C	-0.280
7	H	0.084
8	H	0.085
9	H	0.085
10	H	0.116
11	H	0.121
12	H	0.095
13	H	0.095
14	H	0.091
15	H	0.091
16	H	0.093
17	H	0.084
18	H	0.084

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

	x	y	z	Total
	0.044	-0.012	0.000	0.045
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.796 0.490 0.000 y 0.490 -39.139 0.000 z 0.000 0.000 -40.810

Traceless   x y z x 1.178 0.490 0.000 y 0.490 0.664 0.000 z 0.000 0.000 -1.842

Polar 3z2-r2 -3.685 x2-y2 0.343 xy 0.490 xz 0.000 yz 0.000

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

	x	y	z
x	10.471	1.620	0.000
y	1.620	14.142	0.000
z	0.000	0.000	8.384

<r²> (average value of r²) Ų

<r2>	302.961
(<r2>)1/2	17.406

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.859789
Energy at 298.15K	-235.872023
HF Energy	-235.859789
Nuclear repulsion energy	227.352237

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3149	3011	47.29
2	A	3137	2999	19.33
3	A	3128	2990	6.79
4	A	3123	2985	38.00
5	A	3117	2980	55.32
6	A	3100	2964	20.10
7	A	3089	2953	17.08
8	A	3068	2933	7.10
9	A	3046	2912	55.49
10	A	3045	2911	10.54
11	A	3044	2910	39.71
12	A	3029	2896	21.35
13	A	1770	1692	0.44
14	A	1508	1442	6.37
15	A	1506	1440	8.38
16	A	1502	1436	10.97
17	A	1492	1427	6.73
18	A	1492	1426	1.01
19	A	1481	1416	1.84
20	A	1425	1362	2.14
21	A	1421	1359	2.98
22	A	1399	1337	0.79
23	A	1354	1294	0.79
24	A	1347	1288	0.40
25	A	1324	1266	0.03
26	A	1298	1240	3.48
27	A	1259	1204	0.14
28	A	1188	1136	0.04
29	A	1126	1076	0.93
30	A	1104	1055	2.60
31	A	1081	1034	0.66
32	A	1066	1019	4.97
33	A	1046	1000	5.29
34	A	1015	970	36.92
35	A	937	896	4.81
36	A	917	876	2.69
37	A	879	841	0.24
38	A	796	761	0.36
39	A	738	706	2.49
40	A	546	522	0.16
41	A	394	377	1.35
42	A	320	306	0.81
43	A	289	276	1.42
44	A	239	228	0.08
45	A	218	208	0.69
46	A	159	152	0.40
47	A	82	78	0.26
48	A	52	50	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36420.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34818.2 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 wB97X-D/cc-pVTZ

A	B	C
0.49725	0.04063	0.04017

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.164	0.224	-0.156
C2	1.789	-0.357	-0.231
C3	0.741	0.081	0.449
C4	-0.641	-0.487	0.363
C5	-1.666	0.523	-0.159
C6	-3.081	-0.041	-0.195
H7	3.201	1.067	0.535
H8	3.888	-0.522	0.178
H9	3.498	0.572	-1.136
H10	1.656	-1.205	-0.898
H11	0.870	0.933	1.113
H12	-0.959	-0.824	1.355
H13	-0.638	-1.370	-0.281
H14	-1.367	0.844	-1.159
H15	-1.643	1.417	0.470
H16	-3.794	0.692	-0.571
H17	-3.134	-0.921	-0.838
H18	-3.406	-0.341	0.803

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4952	2.5016	3.9056	4.8396	6.2506	1.0900	1.0921	1.0922	2.2064	2.7154	4.5151	4.1250	4.6821	4.9920	6.9862	6.4375	6.6642
C2	1.4952		1.3239	2.5047	3.5659	4.8798	2.1468	2.1453	2.1459	1.0867	2.0771	3.2073	2.6303	3.5018	3.9261	5.6906	4.9917	5.2970
C3	2.5016	1.3239		1.4965	2.5219	3.8776	2.6515	3.2157	3.2180	2.0749	1.0876	2.1287	2.1309	2.7592	2.7327	4.6885	4.2043	4.1839
C4	3.9056	2.5047	1.4965		1.5304	2.5420	4.1477	4.5331	4.5279	2.7170	2.2048	1.0951	1.0932	2.1480	2.1536	3.4934	2.8011	2.8038
C5	4.8396	3.5659	2.5219	1.5304		1.5233	4.9464	5.6617	5.2563	3.8166	2.8671	2.1461	2.1576	1.0923	1.0933	2.1741	2.1680	2.1679
C6	6.2506	4.8798	3.8776	2.5420	1.5233		6.4203	6.9954	6.6742	4.9278	4.2744	2.7414	2.7820	2.1563	2.1531	1.0901	1.0914	1.0915
H7	1.0900	2.1468	2.6515	4.1477	4.9464	6.4203		1.7671	1.7674	3.0984	2.4050	4.6429	4.6198	4.8772	4.8569	7.0919	6.7798	6.7611
H8	1.0921	2.1453	3.2157	4.5331	5.6617	6.9954	1.7671		1.7540	2.5707	3.4779	4.9974	4.6279	5.5921	5.8681	7.8135	7.1063	7.3234
H9	1.0922	2.1459	3.2180	4.5279	5.2563	6.6742	1.7674	1.7540		2.5708	3.4774	5.2939	4.6492	4.8730	5.4517	7.3150	6.8045	7.2296
H10	2.2064	1.0867	2.0749	2.7170	3.8166	4.9278	3.0984	2.5707	2.5708		3.0382	3.4730	2.3815	3.6609	4.4300	5.7797	4.7983	5.4097
H11	2.7154	2.0771	1.0876	2.2048	2.8671	4.2744	2.4050	3.4779	3.4774	3.0382		2.5481	3.0857	3.1902	2.6390	4.9652	4.8247	4.4734
H12	4.5151	3.2073	2.1287	1.0951	2.1461	2.7414	4.6429	4.9974	5.2939	3.4730	2.5481		1.7541	3.0445	2.5044	3.7477	3.0901	2.5545
H13	4.1250	2.6303	2.1309	1.0932	2.1576	2.7820	4.6198	4.6279	4.6492	2.3815	3.0857	1.7541		2.4909	3.0562	3.7811	2.5963	3.1456
H14	4.6821	3.5018	2.7592	2.1480	1.0923	2.1563	4.8772	5.5921	4.8730	3.6609	3.1902	3.0445	2.4909		1.7489	2.5016	2.5176	3.0680
H15	4.9920	3.9261	2.7327	2.1536	1.0933	2.1531	4.8569	5.8681	5.4517	4.4300	2.6390	2.5044	3.0562	1.7489		2.4976	3.0661	2.5126
H16	6.9862	5.6906	4.6885	3.4934	2.1741	1.0901	7.0919	7.8135	7.3150	5.7797	4.9652	3.7477	3.7811	2.5016	2.4976		1.7632	1.7627
H17	6.4375	4.9917	4.2043	2.8011	2.1680	1.0914	6.7798	7.1063	6.8045	4.7983	4.8247	3.0901	2.5963	2.5176	3.0661	1.7632		1.7618
H18	6.6642	5.2970	4.1839	2.8038	2.1679	1.0915	6.7611	7.3234	7.2296	5.4097	4.4734	2.5545	3.1456	3.0680	2.5126	1.7627	1.7618

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	124.985		C1	C2	H10	116.534
C2	C1	H7	111.320		C2	C1	H8	111.070
C2	C1	H9	111.108		C2	C3	C4	125.153
C2	C3	H11	118.606		C3	C2	H10	118.480
C3	C4	C5	112.840		C3	C4	H12	109.463
C3	C4	H13	109.754		C4	C3	H11	116.229
C4	C5	C6	112.699		C4	C5	H14	108.825
C4	C5	H15	109.199		C5	C4	H12	108.508
C5	C4	H13	109.516		C5	C6	H16	111.516
C5	C6	H17	110.945		C5	C6	H18	110.937
C6	C5	H14	109.965		C6	C5	H15	109.649
H7	C1	H8	108.155		H7	C1	H9	108.177
H8	C1	H9	106.834		H12	C4	H13	106.557
H14	C5	H15	106.295		H16	C6	H17	107.852
H16	C6	H18	107.801		H17	C6	H18	107.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.232
2	C	-0.140
3	C	-0.166
4	C	-0.146
5	C	-0.151
6	C	-0.279
7	H	0.083
8	H	0.086
9	H	0.086
10	H	0.118
11	H	0.121
12	H	0.092
13	H	0.089
14	H	0.091
15	H	0.087
16	H	0.093
17	H	0.085
18	H	0.084

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

	x	y	z	Total
	0.025	0.054	-0.057	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.062 -0.049 -0.693 y -0.049 -40.075 1.270 z -0.693 1.270 -39.687

Traceless   x y z x 0.819 -0.049 -0.693 y -0.049 -0.701 1.270 z -0.693 1.270 -0.118

Polar 3z2-r2 -0.237 x2-y2 1.013 xy -0.049 xz -0.693 yz 1.270

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

	x	y	z
x	14.516	-0.112	-0.852
y	-0.112	9.313	0.513
z	-0.852	0.513	9.293

<r²> (average value of r²) Ų

<r2>	292.679
(<r2>)1/2	17.108