CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.942887
Energy at 298.15K	-235.955172
HF Energy	-235.942887
Nuclear repulsion energy	230.087335

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3030	53.45
2	A	3113	3009	12.92
3	A	3104	3001	12.11
4	A	3085	2982	40.63
5	A	3081	2978	64.37
6	A	3062	2960	9.37
7	A	3051	2949	21.17
8	A	3039	2937	10.34
9	A	3021	2920	39.03
10	A	3016	2915	23.32
11	A	3015	2915	28.64
12	A	2993	2893	20.50
13	A	1726	1668	2.63
14	A	1512	1461	6.70
15	A	1501	1451	6.92
16	A	1498	1448	4.38
17	A	1494	1444	0.81
18	A	1485	1436	4.68
19	A	1484	1434	1.09
20	A	1442	1394	10.17
21	A	1416	1368	1.56
22	A	1411	1364	3.24
23	A	1379	1333	0.44
24	A	1328	1284	0.03
25	A	1309	1265	2.63
26	A	1297	1254	1.41
27	A	1259	1217	0.19
28	A	1175	1136	0.51
29	A	1114	1077	0.51
30	A	1067	1032	1.55
31	A	1066	1030	1.77
32	A	1048	1013	2.95
33	A	1016	982	0.52
34	A	997	964	7.51
35	A	916	885	3.61
36	A	898	868	6.08
37	A	875	846	3.84
38	A	752	727	1.92
39	A	717	693	30.78
40	A	575	555	6.82
41	A	473	458	0.86
42	A	367	355	0.00
43	A	287	277	0.03
44	A	242	234	0.00
45	A	202	195	0.03
46	A	135	131	0.26
47	A	93	90	0.02
48	A	55	53	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36161.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 34953.5 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/cc-pVTZ

A	B	C
0.28693	0.04932	0.04548

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.495	0.937	-0.082
C2	1.997	-0.476	-0.133
C3	0.772	-0.923	0.138
C4	-0.435	-0.130	0.547
C5	-1.597	-0.254	-0.450
C6	-2.847	0.504	-0.007
H7	1.723	1.651	0.196
H8	3.313	1.033	0.638
H9	2.899	1.239	-1.052
H10	2.741	-1.212	-0.424
H11	0.601	-1.992	0.044
H12	-0.186	0.924	0.680
H13	-0.780	-0.487	1.525
H14	-1.268	0.111	-1.426
H15	-1.839	-1.312	-0.588
H16	-3.654	0.399	-0.733
H17	-3.215	0.134	0.953
H18	-2.642	1.570	0.108

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4989	2.5448	3.1809	4.2782	5.3603	1.0882	1.0936	1.0934	2.1892	3.4899	2.7870	3.9161	4.0804	4.9092	6.2072	5.8578	5.1796
C2	1.4989		1.3319	2.5484	3.6150	4.9436	2.1697	2.1453	2.1449	1.0860	2.0680	2.7172	3.2339	3.5604	3.9524	5.7498	5.3581	5.0759
C3	2.5448	1.3319		1.5003	2.5307	3.8924	2.7445	3.2453	3.2583	2.0680	1.0868	2.1494	2.1260	2.7704	2.7377	4.7004	4.2036	4.2272
C4	3.1809	2.5484	1.5003		1.5368	2.5552	2.8197	3.9251	3.9431	3.4923	2.1893	1.0911	1.0964	2.1555	2.1585	3.5051	2.8217	2.8209
C5	4.2782	3.6150	2.5307	1.5368		1.5273	3.8820	5.1916	4.7765	4.4427	2.8456	2.1581	2.1497	1.0930	1.0938	2.1766	2.1756	2.1753
C6	5.3603	4.9436	3.8924	2.5552	1.5273		4.7159	6.2164	5.8868	5.8601	4.2572	2.7805	2.7571	2.1587	2.1567	1.0909	1.0921	1.0921
H7	1.0882	2.1697	2.7445	2.8197	3.8820	4.7159		1.7628	1.7636	3.1009	3.8147	2.0988	3.5501	3.7342	4.6991	5.5984	5.2201	4.3663
H8	1.0936	2.1453	3.2453	3.9251	5.1916	6.2164	1.7628		1.7514	2.5477	4.1054	3.5008	4.4554	5.1082	5.7919	7.1292	6.5967	6.0028
H9	1.0934	2.1449	3.2583	3.9431	4.7765	5.8868	1.7636	1.7514		2.5350	4.1136	3.5518	4.8121	4.3337	5.4017	6.6150	6.5283	5.6712
H10	2.1892	1.0860	2.0680	3.4923	4.4427	5.8601	3.1009	2.5477	2.5350		2.3248	3.7872	4.0886	4.3389	4.5840	6.6020	6.2588	6.0825
H11	3.4899	2.0680	1.0868	2.1893	2.8456	4.2572	3.8147	4.1054	4.1136	2.3248		3.0864	2.5228	3.1747	2.6111	4.9427	4.4619	4.8180
H12	2.7870	2.7172	2.1494	1.0911	2.1581	2.7805	2.0988	3.5008	3.5518	3.7872	3.0864		1.7490	2.5031	3.0564	3.7820	3.1419	2.6036
H13	3.9161	3.2339	2.1260	1.0964	2.1497	2.7571	3.5501	4.4554	4.8121	4.0886	2.5228	1.7490		3.0499	2.5032	3.7611	2.5769	3.1159
H14	4.0804	3.5604	2.7704	2.1555	1.0930	2.1587	3.7342	5.1082	4.3337	4.3389	3.1747	2.5031	3.0499		1.7475	2.5011	3.0735	2.5236
H15	4.9092	3.9524	2.7377	2.1585	1.0938	2.1567	4.6991	5.7919	5.4017	4.5840	2.6111	3.0564	2.5032	1.7475		2.4985	2.5216	3.0720
H16	6.2072	5.7498	4.7004	3.5051	2.1766	1.0909	5.5984	7.1292	6.6150	6.6020	4.9427	3.7820	3.7611	2.5011	2.4985		1.7625	1.7620
H17	5.8578	5.3581	4.2036	2.8217	2.1756	1.0921	5.2201	6.5967	6.5283	6.2588	4.4619	3.1419	2.5769	3.0735	2.5216	1.7625		1.7616
H18	5.1796	5.0759	4.2272	2.8209	2.1753	1.0921	4.3663	6.0028	5.6712	6.0825	4.8180	2.6036	3.1159	2.5236	3.0720	1.7620	1.7616

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	127.953	C1	C2	H10	114.821
C2	C1	H7	113.042	C2	C1	H8	110.716
C2	C1	H9	110.702	C2	C3	C4	128.165
C2	C3	H11	117.159	C3	C2	H10	117.225
C3	C4	C5	112.867	C3	C4	H12	111.099
C3	C4	H13	108.926	C4	C3	H11	114.670
C4	C5	C6	113.009	C4	C5	H14	108.927
C4	C5	H15	109.117	C5	C4	H12	109.239
C5	C4	H13	108.284	C5	C6	H16	111.383
C5	C6	H17	111.228	C5	C6	H18	111.205
C6	C5	H14	109.831	C6	C5	H15	109.627
H7	C1	H8	107.802	H7	C1	H9	107.879
H8	C1	H9	106.421	H12	C4	H13	106.167
H14	C5	H16	93.895	H16	C6	H17	107.680
H16	C6	H18	107.639	H17	C6	H18	107.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.283
2	C	-0.117
3	C	-0.140
4	C	-0.138
5	C	-0.143
6	C	-0.303
7	H	0.093
8	H	0.100
9	H	0.099
10	H	0.105
11	H	0.101
12	H	0.083
13	H	0.090
14	H	0.090
15	H	0.085
16	H	0.098
17	H	0.089
18	H	0.090

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

	x	y	z	Total
	-0.053	0.213	-0.016	0.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.537	0.869	-0.519
y	0.869	-39.761	-0.042
z	-0.519	-0.042	-41.499

Traceless
	x	y	z
x	1.093	0.869	-0.519
y	0.869	0.757	-0.042
z	-0.519	-0.042	-1.850

Polar
3z²-r²	-3.701
x²-y²	0.224
xy	0.869
xz	-0.519
yz	-0.042

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

	x	y	z
x	14.290	0.606	-0.545
y	0.606	10.178	0.041
z	-0.545	0.041	8.788

<r²> (average value of r²) Å²

<r²>	263.209
(<r²>)^1/2	16.224

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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