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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.775990
Energy at 298.15K
HF Energy	-235.775990
Nuclear repulsion energy	225.083802

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 B97D3/6-311+G(3df,2p)

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'	3056	3016	73.31
2	A'	3046	3006	3.76
3	A'	3036	2996	45.27
4	A'	3033	2993	4.97
5	A'	2965	2927	47.32
6	A'	2955	2917	45.20
7	A'	2952	2914	46.55
8	A'	2942	2903	7.80
9	A'	1683	1661	1.23
10	A'	1479	1460	4.99
11	A'	1464	1445	0.98
12	A'	1462	1443	9.87
13	A'	1447	1428	1.68
14	A'	1382	1364	1.36
15	A'	1380	1362	2.66
16	A'	1361	1343	0.26
17	A'	1318	1301	0.73
18	A'	1313	1296	1.77
19	A'	1251	1235	10.76
20	A'	1134	1119	1.14
21	A'	1064	1050	5.04
22	A'	1062	1048	5.23
23	A'	1017	1004	0.73
24	A'	905	893	3.90
25	A'	884	872	3.08
26	A'	510	504	0.14
27	A'	381	376	1.16
28	A'	305	301	0.67
29	A'	132	131	0.05
30	A"	3029	2990	64.05
31	A"	2996	2957	23.38
32	A"	2989	2950	29.41
33	A"	2961	2923	2.99
34	A"	1470	1451	6.72
35	A"	1448	1429	5.68
36	A"	1304	1287	0.11
37	A"	1235	1219	0.00
38	A"	1092	1077	0.01
39	A"	1041	1027	0.87
40	A"	970	957	35.61
41	A"	868	857	0.10
42	A"	757	748	1.16
43	A"	691	682	1.44
44	A"	251	248	3.02
45	A"	222	219	0.10
46	A"	187	185	1.45
47	A"	82	81	0.07
48	A"	115i	114i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35197.8 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34740.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.58835	0.03882	0.03742

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	3.190	0.000
C2	0.936	1.715	0.000
C3	0.000	0.762	0.000
C4	0.266	-0.726	0.000
C5	-1.013	-1.571	0.000
C6	-0.735	-3.075	0.000
H7	-0.408	3.400	0.000
H8	1.108	3.676	0.880
H9	1.108	3.676	-0.880
H10	1.988	1.418	0.000
H11	-1.050	1.065	0.000
H12	0.873	-0.996	0.876
H13	0.873	-0.996	-0.876
H14	-1.617	-1.306	-0.878
H15	-1.617	-1.306	0.878
H16	-1.664	-3.656	0.000
H17	-0.157	-3.370	-0.884
H18	-0.157	-3.370	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4996	2.5176	3.9366	5.0484	6.4199	1.0947	1.0981	1.0981	2.2105	2.7313	4.2814	4.2814	5.1185	5.1185	7.2311	6.6697	6.6697
C2	1.4996		1.3354	2.5312	3.8203	5.0730	2.1554	2.1566	2.1566	1.0928	2.0892	2.8493	2.8493	4.0516	4.0516	5.9663	5.2750	5.2750
C3	2.5176	1.3354		1.5120	2.5436	3.9071	2.6692	3.2395	3.2395	2.0929	1.0927	2.1494	2.1494	2.7684	2.7684	4.7205	4.2280	4.2280
C4	3.9366	2.5312	1.5120		1.5329	2.5534	4.1809	4.5678	4.5678	2.7496	2.2227	1.0994	1.0994	2.1575	2.1575	3.5078	2.8191	2.8191
C5	5.0484	3.8203	2.5436	1.5329		1.5297	5.0076	5.7278	5.7278	4.2352	2.6364	2.1577	2.1577	1.0985	1.0985	2.1837	2.1790	2.1790
C6	6.4199	5.0730	3.9071	2.5534	1.5297		6.4834	7.0537	7.0537	5.2535	4.1523	2.7709	2.7709	2.1634	2.1634	1.0951	1.0963	1.0963
H7	1.0947	2.1554	2.6692	4.1809	5.0076	6.4834		1.7748	1.7748	3.1093	2.4214	4.6616	4.6616	4.9375	4.9375	7.1662	6.8314	6.8314
H8	1.0981	2.1566	3.2395	4.5678	5.7278	7.0537	1.7748		1.7593	2.5782	3.5000	4.6779	4.9966	5.9449	5.6792	7.8875	7.3726	7.1585
H9	1.0981	2.1566	3.2395	4.5678	5.7278	7.0537	1.7748	1.7593		2.5782	3.5000	4.9966	4.6779	5.6792	5.9449	7.8875	7.1585	7.3726
H10	2.2105	1.0928	2.0929	2.7496	4.2352	5.2535	3.1093	2.5782	2.5782		3.0578	2.7991	2.7991	4.6029	4.6029	6.2506	5.3198	5.3198
H11	2.7313	2.0892	1.0927	2.2227	2.6364	4.1523	2.4214	3.5000	3.5000	3.0578		2.9516	2.9516	2.5914	2.5914	4.7604	4.6091	4.6091
H12	4.2814	2.8493	2.1494	1.0994	2.1577	2.7709	4.6616	4.6779	4.9966	2.7991	2.9516		1.7525	3.0621	2.5098	3.7785	3.1297	2.5877
H13	4.2814	2.8493	2.1494	1.0994	2.1577	2.7709	4.6616	4.9966	4.6779	2.7991	2.9516	1.7525		2.5098	3.0621	3.7785	2.5877	3.1297
H14	5.1185	4.0516	2.7684	2.1575	1.0985	2.1634	4.9375	5.9449	5.6792	4.6029	2.5914	3.0621	2.5098		1.7561	2.5087	2.5279	3.0815
H15	5.1185	4.0516	2.7684	2.1575	1.0985	2.1634	4.9375	5.6792	5.9449	4.6029	2.5914	2.5098	3.0621	1.7561		2.5087	3.0815	2.5279
H16	7.2311	5.9663	4.7205	3.5078	2.1837	1.0951	7.1662	7.8875	7.8875	6.2506	4.7604	3.7785	3.7785	2.5087	2.5087		1.7699	1.7699
H17	6.6697	5.2750	4.2280	2.8191	2.1790	1.0963	6.8314	7.3726	7.1585	5.3198	4.6091	3.1297	2.5877	2.5279	3.0815	1.7699		1.7683
H18	6.6697	5.2750	4.2280	2.8191	2.1790	1.0963	6.8314	7.1585	7.3726	5.3198	4.6091	2.5877	3.1297	3.0815	2.5279	1.7699	1.7683

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.041		C1	C2	H10	116.265
C2	C1	H7	111.313		C2	C1	H8	111.320
C2	C1	H9	111.320		C2	C3	C4	125.358
C2	C3	H11	118.317		C3	C2	H10	118.694
C3	C4	C5	113.415		C3	C4	H12	109.740
C3	C4	H13	109.740		C4	C3	H11	116.325
C4	C5	C6	113.120		C4	C5	H14	109.008
C4	C5	H15	109.008		C5	C4	H12	108.979
C5	C4	H13	108.979		C5	C6	H16	111.633
C5	C6	H17	111.059		C5	C6	H18	111.059
C6	C5	H14	109.679		C6	C5	H15	109.679
H7	C1	H8	108.064		H7	C1	H9	108.064
H8	C1	H9	106.557		H12	C4	H13	105.693
H14	C5	H15	106.101		H16	C6	H17	107.701
H16	C6	H18	107.701		H17	C6	H18	107.501

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.395
2	C	-0.159
3	C	0.041
4	C	-0.322
5	C	-0.098
6	C	-0.497
7	H	0.103
8	H	0.127
9	H	0.127
10	H	0.089
11	H	0.093
12	H	0.139
13	H	0.139
14	H	0.124
15	H	0.124
16	H	0.114
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	0.049	-0.014	0.000	0.050
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.355 0.474 0.000 y 0.474 -39.771 0.000 z 0.000 0.000 -41.342

Traceless   x y z x 1.201 0.474 0.000 y 0.474 0.577 0.000 z 0.000 0.000 -1.778

Polar 3z2-r2 -3.557 x2-y2 0.416 xy 0.474 xz 0.000 yz 0.000

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

	x	y	z
x	11.160	1.682	0.000
y	1.682	15.523	0.000
z	0.000	0.000	9.295

<r²> (average value of r²) Ų

<r2>	306.354
(<r2>)1/2	17.503

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.779297
Energy at 298.15K	-235.791335
HF Energy	-235.779297
Nuclear repulsion energy	226.211701

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 B97D3/6-311+G(3df,2p)

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	3058	3018	71.07
2	A	3044	3004	16.08
3	A	3036	2997	44.96
4	A	3035	2996	4.69
5	A	3031	2991	61.84
6	A	2998	2959	18.47
7	A	2998	2959	24.48
8	A	2977	2938	11.63
9	A	2965	2926	45.32
10	A	2958	2920	29.71
11	A	2954	2916	47.37
12	A	2934	2896	27.13
13	A	1688	1666	0.41
14	A	1479	1460	5.93
15	A	1471	1452	5.69
16	A	1464	1445	1.93
17	A	1463	1444	9.53
18	A	1450	1431	4.76
19	A	1448	1429	2.90
20	A	1383	1365	0.36
21	A	1381	1363	2.54
22	A	1346	1328	2.16
23	A	1318	1301	1.26
24	A	1310	1293	0.34
25	A	1291	1275	0.07
26	A	1265	1249	6.50
27	A	1227	1211	0.49
28	A	1153	1138	0.04
29	A	1087	1072	0.29
30	A	1066	1052	3.27
31	A	1040	1027	0.87
32	A	1031	1017	7.95
33	A	1008	995	2.25
34	A	972	960	36.26
35	A	908	896	5.16
36	A	879	868	2.08
37	A	855	843	0.32
38	A	761	751	0.30
39	A	730	720	2.01
40	A	525	519	0.17
41	A	381	376	1.26
42	A	307	303	0.93
43	A	279	275	1.58
44	A	236	233	0.04
45	A	200	198	0.77
46	A	139	138	0.37
47	A	84	83	0.06
48	A	67	66	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35339.8 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34880.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.49087	0.04021	0.03976

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.179	0.227	-0.159
C2	1.797	-0.351	-0.240
C3	0.742	0.070	0.463
C4	-0.645	-0.494	0.366
C5	-1.674	0.528	-0.151
C6	-3.095	-0.038	-0.204
H7	3.225	1.055	0.555
H8	3.910	-0.531	0.150
H9	3.512	0.601	-1.136
H10	1.662	-1.186	-0.932
H11	0.872	0.909	1.152
H12	-0.972	-0.842	1.358
H13	-0.643	-1.375	-0.289
H14	-1.365	0.864	-1.149
H15	-1.652	1.418	0.492
H16	-3.808	0.704	-0.578
H17	-3.146	-0.913	-0.863
H18	-3.430	-0.354	0.791

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4996	2.5195	3.9259	4.8617	6.2791	1.0946	1.0980	1.0980	2.2117	2.7398	4.5468	4.1454	4.6937	5.0176	7.0159	6.4651	6.7020
C2	1.4996		1.3359	2.5201	3.5817	4.9021	2.1560	2.1561	2.1560	1.0925	2.0932	3.2349	2.6464	3.5078	3.9448	5.7142	5.0142	5.3282
C3	2.5195	1.3359		1.5001	2.5343	3.8958	2.6729	3.2398	3.2415	2.0902	1.0932	2.1385	2.1378	2.7692	2.7472	4.7108	4.2241	4.2067
C4	3.9259	2.5201	1.5001		1.5397	2.5566	4.1726	4.5601	4.5530	2.7362	2.2097	1.1008	1.0979	2.1589	2.1641	3.5122	2.8187	2.8212
C5	4.8617	3.5817	2.5343	1.5397		1.5304	4.9777	5.6914	5.2784	3.8308	2.8849	2.1557	2.1681	1.0974	1.0984	2.1841	2.1794	2.1796
C6	6.2791	4.9021	3.8958	2.5566	1.5304		6.4586	7.0312	6.7021	4.9474	4.2973	2.7554	2.7938	2.1678	2.1646	1.0951	1.0963	1.0963
H7	1.0946	2.1560	2.6729	4.1726	4.9777	6.4586		1.7745	1.7748	3.1104	2.4326	4.6757	4.6451	4.9003	4.8911	7.1332	6.8176	6.8072
H8	1.0980	2.1561	3.2398	4.5601	5.6914	7.0312	1.7745		1.7593	2.5790	3.5086	5.0392	4.6512	5.6092	5.9035	7.8507	7.1390	7.3705
H9	1.0980	2.1560	3.2415	4.5530	5.2784	6.7021	1.7748	1.7593		2.5794	3.5072	5.3298	4.6774	4.8836	5.4754	7.3421	6.8331	7.2673
H10	2.2117	1.0925	2.0902	2.7362	3.8308	4.9474	3.1104	2.5790	2.5794		3.0585	3.5074	2.4005	3.6628	4.4486	5.7989	4.8168	5.4399
H11	2.7398	2.0932	1.0932	2.2097	2.8849	4.2973	2.4326	3.5086	3.5072	3.0585		2.5509	3.0956	3.2094	2.6575	4.9938	4.8498	4.4979
H12	4.5468	3.2349	2.1385	1.1008	2.1557	2.7554	4.6757	5.0392	5.3298	3.5074	2.5509		1.7619	3.0582	2.5135	3.7659	3.1088	2.5695
H13	4.1454	2.6464	2.1378	1.0979	2.1681	2.7938	4.6451	4.6512	4.6774	2.4005	3.0956	1.7619		2.5049	3.0699	3.7980	2.6096	3.1586
H14	4.6937	3.5078	2.7692	2.1589	1.0974	2.1678	4.9003	5.6092	4.8836	3.6628	3.2094	3.0582	2.5049		1.7558	2.5146	2.5324	3.0843
H15	5.0176	3.9448	2.7472	2.1641	1.0984	2.1646	4.8911	5.9035	5.4754	4.4486	2.6575	2.5135	3.0699	1.7558		2.5111	3.0822	2.5279
H16	7.0159	5.7142	4.7108	3.5122	2.1841	1.0951	7.1332	7.8507	7.3421	5.7989	4.9938	3.7659	3.7980	2.5146	2.5111		1.7700	1.7704
H17	6.4651	5.0142	4.2241	2.8187	2.1794	1.0963	6.8176	7.1390	6.8331	4.8168	4.8498	3.1088	2.6096	2.5324	3.0822	1.7700		1.7684
H18	6.7020	5.3282	4.2067	2.8212	2.1796	1.0963	6.8072	7.3705	7.2673	5.4399	4.4979	2.5695	3.1586	3.0843	2.5279	1.7704	1.7684

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	125.189		C1	C2	H10	116.376
C2	C1	H7	111.393		C2	C1	H8	111.248
C2	C1	H9	111.303		C2	C3	C4	125.259
C2	C3	H11	118.633		C3	C2	H10	118.435
C3	C4	C5	113.048		C3	C4	H12	109.616
C3	C4	H13	109.656		C4	C3	H11	116.090
C4	C5	C6	112.921		C4	C5	H14	108.704
C4	C5	H15	109.122		C5	C4	H12	108.368
C5	C4	H13	109.495		C5	C6	H16	111.602
C5	C6	H17	111.038		C5	C6	H18	111.059
C6	C5	H14	110.027		C6	C5	H15	109.705
H7	C1	H8	108.049		H7	C1	H9	108.068
H8	C1	H9	106.576		H12	C4	H13	106.437
H14	C5	H15	106.128		H16	C6	H17	107.708
H16	C6	H18	107.740		H17	C6	H18	107.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.364
2	C	-0.195
3	C	0.029
4	C	-0.190
5	C	-0.169
6	C	-0.504
7	H	0.104
8	H	0.128
9	H	0.126
10	H	0.092
11	H	0.091
12	H	0.131
13	H	0.103
14	H	0.127
15	H	0.127
16	H	0.113
17	H	0.126
18	H	0.124

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

	x	y	z	Total
	0.010	0.058	-0.062	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.679 -0.070 -0.698 y -0.070 -40.566 1.221 z -0.698 1.221 -40.298

Traceless   x y z x 0.753 -0.070 -0.698 y -0.070 -0.578 1.221 z -0.698 1.221 -0.175

Polar 3z2-r2 -0.350 x2-y2 0.887 xy -0.070 xz -0.698 yz 1.221

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

	x	y	z
x	16.040	-0.061	-0.743
y	-0.061	10.182	0.331
z	-0.743	0.331	10.033

<r²> (average value of r²) Ų

<r2>	295.840
(<r2>)1/2	17.200