CCCBDB calculation results Page

using model chemistry: B3LYP/TZVP

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/TZVP

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

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-235.937664
Energy at 298.15K	-235.949933
HF Energy	-235.937664
Nuclear repulsion energy	229.909973

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3031	53.91
2	A	3118	3010	12.47
3	A	3109	3002	12.25
4	A	3090	2983	41.29
5	A	3086	2979	66.12
6	A	3068	2961	9.41
7	A	3057	2952	21.07
8	A	3045	2939	9.18
9	A	3024	2919	40.99
10	A	3020	2916	19.12
11	A	3020	2915	31.90
12	A	2998	2895	20.08
13	A	1725	1665	3.10
14	A	1514	1461	8.67
15	A	1503	1451	7.96
16	A	1500	1448	5.25
17	A	1496	1445	0.73
18	A	1488	1437	6.27
19	A	1487	1435	1.31
20	A	1443	1393	10.35
21	A	1418	1369	2.19
22	A	1414	1365	3.55
23	A	1382	1335	0.29
24	A	1330	1284	0.04
25	A	1311	1265	2.25
26	A	1299	1254	1.41
27	A	1261	1217	0.19
28	A	1174	1134	0.51
29	A	1115	1076	0.59
30	A	1068	1031	2.01
31	A	1067	1030	1.70
32	A	1048	1012	3.12
33	A	1013	978	0.63
34	A	998	963	7.20
35	A	916	885	3.46
36	A	899	868	6.49
37	A	876	846	4.35
38	A	754	728	1.90
39	A	718	693	35.42
40	A	576	556	6.74
41	A	473	457	0.89
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	132	127	0.38
47	A	92	88	0.02
48	A	53	51	0.15

Unscaled Zero Point Vibrational Energy (zpe) 36207.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34954.3 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 B3LYP/TZVP

A	B	C
0.28527	0.04933	0.04547

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.493	0.941	-0.080
C2	1.998	-0.474	-0.135
C3	0.773	-0.926	0.136
C4	-0.435	-0.138	0.551
C5	-1.597	-0.253	-0.451
C6	-2.847	0.506	-0.007
H7	1.717	1.652	0.200
H8	3.311	1.036	0.641
H9	2.896	1.248	-1.050
H10	2.745	-1.207	-0.430
H11	0.606	-1.997	0.039
H12	-0.187	0.916	0.693
H13	-0.782	-0.505	1.525
H14	-1.263	0.118	-1.425
H15	-1.842	-1.310	-0.597
H16	-3.653	0.406	-0.737
H17	-3.217	0.133	0.951
H18	-2.640	1.573	0.113

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4998	2.5470	3.1833	4.2761	5.3574	1.0894	1.0947	1.0945	2.1910	3.4933	2.7888	3.9227	4.0736	4.9111	6.2040	5.8582	5.1750
C2	1.4998		1.3334	2.5505	3.6154	4.9446	2.1713	2.1469	2.1466	1.0874	2.0705	2.7192	3.2383	3.5569	3.9565	5.7509	5.3619	5.0759
C3	2.5470	1.3334		1.5014	2.5327	3.8956	2.7467	3.2476	3.2614	2.0706	1.0882	2.1511	2.1275	2.7705	2.7424	4.7041	4.2084	4.2305
C4	3.1833	2.5505	1.5014		1.5381	2.5574	2.8214	3.9271	3.9467	3.4957	2.1914	1.0924	1.0975	2.1575	2.1606	3.5082	2.8237	2.8248
C5	4.2761	3.6154	2.5327	1.5381		1.5284	3.8777	5.1905	4.7741	4.4455	2.8518	2.1600	2.1525	1.0943	1.0950	2.1782	2.1777	2.1775
C6	5.3574	4.9446	3.8956	2.5574	1.5284		4.7100	6.2143	5.8830	5.8636	4.2647	2.7810	2.7627	2.1605	2.1583	1.0922	1.0934	1.0933
H7	1.0894	2.1713	2.7467	2.8214	3.8777	4.7100		1.7647	1.7652	3.1038	3.8183	2.0998	3.5571	3.7255	4.6986	5.5922	5.2174	4.3586
H8	1.0947	2.1469	3.2476	3.9271	5.1905	6.2143	1.7647		1.7540	2.5501	4.1088	3.5001	4.4619	5.1027	5.7954	7.1271	6.5978	5.9984
H9	1.0945	2.1466	3.2614	3.9467	4.7741	5.8830	1.7652	1.7540		2.5369	4.1179	3.5567	4.8194	4.3260	5.4028	6.6102	6.5281	5.6656
H10	2.1910	1.0874	2.0706	3.4957	4.4455	5.8636	3.1038	2.5501	2.5369		2.3279	3.7905	4.0934	4.3377	4.5907	6.6056	6.2653	6.0848
H11	3.4933	2.0705	1.0882	2.1914	2.8518	4.2647	3.8183	4.1088	4.1179	2.3279		3.0893	2.5223	3.1798	2.6200	4.9511	4.4705	4.8256
H12	2.7888	2.7192	2.1511	1.0924	2.1600	2.7810	2.0998	3.5001	3.5567	3.7905	3.0893		1.7508	2.5069	3.0595	3.7845	3.1408	2.6052
H13	3.9227	3.2383	2.1275	1.0975	2.1525	2.7627	3.5571	4.4619	4.8194	4.0934	2.5223	1.7508		3.0535	2.5046	3.7667	2.5820	3.1248
H14	4.0736	3.5569	2.7705	2.1575	1.0943	2.1605	3.7255	5.1027	4.3260	4.3377	3.1798	2.5069	3.0535		1.7498	2.5036	3.0766	2.5252
H15	4.9111	3.9565	2.7424	2.1606	1.0950	2.1583	4.6986	5.7954	5.4028	4.5907	2.6200	3.0595	2.5046	1.7498		2.4994	2.5242	3.0750
H16	6.2040	5.7509	4.7041	3.5082	2.1782	1.0922	5.5922	7.1271	6.6102	6.6056	4.9511	3.7845	3.7667	2.5036	2.4994		1.7645	1.7639
H17	5.8582	5.3619	4.2084	2.8237	2.1777	1.0934	5.2174	6.5978	6.5281	6.2653	4.4705	3.1408	2.5820	3.0766	2.5242	1.7645		1.7639
H18	5.1750	5.0759	4.2305	2.8248	2.1775	1.0933	4.3586	5.9984	5.6656	6.0848	4.8256	2.6052	3.1248	2.5252	3.0750	1.7639	1.7639

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	127.955	C1	C2	H10	114.810
C2	C1	H7	113.030	C2	C1	H8	110.708
C2	C1	H9	110.698	C2	C3	C4	128.147
C2	C3	H11	117.170	C3	C2	H10	117.233
C3	C4	C5	112.868	C3	C4	H12	111.077
C3	C4	H13	108.902	C4	C3	H11	114.679
C4	C5	C6	113.019	C4	C5	H14	108.924
C4	C5	H15	109.120	C5	C4	H12	109.225
C5	C4	H13	108.350	C5	C6	H16	111.356
C5	C6	H17	111.239	C5	C6	H18	111.225
C6	C5	H14	109.825	C6	C5	H15	109.601
H7	C1	H8	107.791	H7	C1	H9	107.850
H8	C1	H9	106.487	H12	C4	H13	106.162
H14	C5	H16	93.922	H16	C6	H17	107.672
H16	C6	H18	107.623	H17	C6	H18	107.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	C	-0.110
3	C	-0.114
4	C	-0.230
5	C	-0.198
6	C	-0.346
7	H	0.119
8	H	0.123
9	H	0.123
10	H	0.113
11	H	0.110
12	H	0.107
13	H	0.116
14	H	0.110
15	H	0.108
16	H	0.122
17	H	0.107
18	H	0.108

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

	x	y	z	Total
	-0.056	0.218	-0.026	0.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.605	0.877	-0.562
y	0.877	-39.836	-0.011
z	-0.562	-0.011	-41.775

Traceless
	x	y	z
x	1.200	0.877	-0.562
y	0.877	0.854	-0.011
z	-0.562	-0.011	-2.054

Polar
3z²-r²	-4.109
x²-y²	0.231
xy	0.877
xz	-0.562
yz	-0.011

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

	x	y	z
x	14.165	0.668	-0.545
y	0.668	10.061	-0.022
z	-0.545	-0.022	8.871

<r²> (average value of r²) Å²

<r²>	263.432
(<r²>)^1/2	16.231

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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