CCCBDB calculation results Page

using model chemistry: B3LYP/6-31+G**

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 (C1)

Jump to S1C2

Vibrational Frequencies calculated at B3LYP/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-235.877399
Energy at 298.15K	-235.889627
HF Energy	-235.877399
Nuclear repulsion energy	229.068372

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3037	59.20
2	A	3129	3017	13.07
3	A	3120	3009	13.60
4	A	3102	2991	42.73
5	A	3097	2986	67.02
6	A	3077	2967	13.09
7	A	3070	2960	20.85
8	A	3055	2946	8.98
9	A	3029	2921	40.40
10	A	3026	2918	29.71
11	A	3025	2917	36.54
12	A	3004	2896	22.65
13	A	1727	1665	4.38
14	A	1513	1459	7.53
15	A	1504	1450	8.64
16	A	1500	1447	5.96
17	A	1497	1443	0.75
18	A	1489	1436	6.18
19	A	1487	1433	1.04
20	A	1440	1388	10.81
21	A	1417	1367	2.47
22	A	1411	1360	3.15
23	A	1380	1330	0.22
24	A	1324	1277	0.07
25	A	1304	1258	3.06
26	A	1293	1247	2.48
27	A	1255	1210	0.19
28	A	1171	1129	0.57
29	A	1112	1072	0.69
30	A	1064	1026	2.08
31	A	1062	1024	2.04
32	A	1050	1013	2.78
33	A	1008	972	1.03
34	A	998	963	6.72
35	A	916	883	3.81
36	A	898	865	6.35
37	A	873	842	4.51
38	A	751	724	2.00
39	A	714	689	37.51
40	A	572	551	6.94
41	A	468	452	0.92
42	A	366	353	0.00
43	A	286	275	0.04
44	A	243	234	0.00
45	A	201	193	0.05
46	A	134	129	0.45
47	A	93	89	0.02
48	A	54	52	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36227.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34930.9 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 B3LYP/6-31+G**

A	B	C
0.28575	0.04880	0.04501

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.513	0.937	-0.084
C2	2.008	-0.480	-0.131
C3	0.771	-0.924	0.140
C4	-0.438	-0.124	0.546
C5	-1.608	-0.258	-0.449
C6	-2.861	0.505	-0.007
H7	1.738	1.657	0.190
H8	3.331	1.033	0.641
H9	2.921	1.236	-1.058
H10	2.752	-1.223	-0.418
H11	0.598	-1.998	0.050
H12	-0.186	0.936	0.666
H13	-0.781	-0.472	1.532
H14	-1.280	0.101	-1.434
H15	-1.851	-1.322	-0.578
H16	-3.673	0.393	-0.734
H17	-3.227	0.142	0.960
H18	-2.655	1.577	0.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5044	2.5587	3.1980	4.3055	5.3912	1.0927	1.0978	1.0976	2.1983	3.5067	2.8015	3.9303	4.1119	4.9378	6.2434	5.8874	5.2109
C2	1.5044		1.3417	2.5623	3.6359	4.9685	2.1776	2.1535	2.1531	1.0904	2.0798	2.7301	3.2475	3.5840	3.9742	5.7787	5.3828	5.1018
C3	2.5587	1.3417		1.5058	2.5396	3.9060	2.7574	3.2617	3.2748	2.0797	1.0913	2.1575	2.1341	2.7816	2.7471	4.7170	4.2181	4.2430
C4	3.1980	2.5623	1.5058		1.5418	2.5637	2.8345	3.9440	3.9628	3.5090	2.1981	1.0958	1.1009	2.1633	2.1664	3.5173	2.8319	2.8307
C5	4.3055	3.6359	2.5396	1.5418		1.5325	3.9078	5.2201	4.8073	4.4654	2.8533	2.1657	2.1577	1.0977	1.0985	2.1843	2.1837	2.1834
C6	5.3912	4.9685	3.9060	2.5637	1.5325		4.7451	6.2483	5.9217	5.8873	4.2700	2.7913	2.7658	2.1667	2.1641	1.0954	1.0967	1.0966
H7	1.0927	2.1776	2.7574	2.8345	3.9078	4.7451		1.7694	1.7702	3.1133	3.8317	2.1099	3.5613	3.7643	4.7268	5.6331	5.2478	4.3954
H8	1.0978	2.1535	3.2617	3.9440	5.2201	6.2483	1.7694		1.7593	2.5586	4.1244	3.5192	4.4693	5.1422	5.8210	7.1666	6.6260	6.0359
H9	1.0976	2.1531	3.2748	3.9628	4.8073	5.9217	1.7702	1.7593		2.5462	4.1331	3.5665	4.8305	4.3683	5.4351	6.6556	6.5623	5.7054
H10	2.1983	1.0904	2.0797	3.5090	4.4654	5.8873	3.1133	2.5586	2.5462		2.3369	3.8041	4.1054	4.3644	4.6068	6.6329	6.2856	6.1116
H11	3.5067	2.0798	1.0913	2.1981	2.8533	4.2700	3.8317	4.1244	4.1331	2.3369		3.0990	2.5360	3.1837	2.6166	4.9571	4.4762	4.8344
H12	2.8015	2.7301	2.1575	1.0958	2.1657	2.7913	2.1099	3.5192	3.5665	3.8041	3.0990		1.7563	2.5109	3.0682	3.7962	3.1559	2.6135
H13	3.9303	3.2475	2.1341	1.1009	2.1577	2.7658	3.5613	4.4693	4.8305	4.1054	2.5360	1.7563		3.0618	2.5136	3.7742	2.5851	3.1253
H14	4.1119	3.5840	2.7816	2.1633	1.0977	2.1667	3.7643	5.1422	4.3683	4.3644	3.1837	2.5109	3.0618		1.7556	2.5098	3.0855	2.5332
H15	4.9378	3.9742	2.7471	2.1664	1.0985	2.1641	4.7268	5.8210	5.4351	4.6068	2.6166	3.0682	2.5136	1.7556		2.5071	2.5299	3.0837
H16	6.2434	5.7787	4.7170	3.5173	2.1843	1.0954	5.6331	7.1666	6.6556	6.6329	4.9571	3.7962	3.7742	2.5098	2.5071		1.7699	1.7693
H17	5.8874	5.3828	4.2181	2.8319	2.1837	1.0967	5.2478	6.6260	6.5623	6.2856	4.4762	3.1559	2.5851	3.0855	2.5299	1.7699		1.7692
H18	5.2109	5.1018	4.2430	2.8307	2.1834	1.0966	4.3954	6.0359	5.7054	6.1116	4.8344	2.6135	3.1253	2.5332	3.0837	1.7693	1.7692

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.963	C1	C2	H10	114.872
C2	C1	H7	113.001	C2	C1	H8	110.730
C2	C1	H9	110.710	C2	C3	C4	128.179
C2	C3	H11	117.113	C3	C2	H10	117.164
C3	C4	C5	112.881	C3	C4	H12	111.077
C3	C4	H13	108.917	C4	C3	H11	114.705
C4	C5	C6	113.010	C4	C5	H14	108.929
C4	C5	H15	109.121	C5	C4	H12	109.221
C5	C4	H13	108.313	C5	C6	H16	111.353
C5	C6	H17	111.232	C5	C6	H18	111.212
C6	C5	H14	109.828	C6	C5	H15	109.577
H7	C1	H8	107.760	H7	C1	H9	107.844
H8	C1	H9	106.523	H12	C4	H13	106.175
H14	C5	H16	93.867	H16	C6	H17	107.681
H16	C6	H18	107.639	H17	C6	H18	107.537

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.647
2	C	-0.044
3	C	0.057
4	C	-0.277
5	C	-0.156
6	C	-0.592
7	H	0.139
8	H	0.155
9	H	0.154
10	H	0.119
11	H	0.111
12	H	0.122
13	H	0.143
14	H	0.145
15	H	0.137
16	H	0.145
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-0.062	0.251	-0.017	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.593	0.944	-0.580
y	0.944	-39.979	-0.032
z	-0.580	-0.032	-41.949

Traceless
	x	y	z
x	1.371	0.944	-0.580
y	0.944	0.792	-0.032
z	-0.580	-0.032	-2.163

Polar
3z²-r²	-4.325
x²-y²	0.386
xy	0.944
xz	-0.580
yz	-0.032

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

	x	y	z
x	14.138	0.607	-0.514
y	0.607	10.060	0.013
z	-0.514	0.013	9.001

<r²> (average value of r²) Å²

<r²>	265.740
(<r²>)^1/2	16.302

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All results from a given calculation for C6H12 ((Z)-hex-2-ene)

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)