CCCBDB calculation results Page

using model chemistry: B3LYP/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.573654
Energy at 298.15K	-234.585970
HF Energy	-234.573654
Nuclear repulsion energy	229.329816

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3046	56.26
2	A	3136	3026	8.13
3	A	3126	3016	19.80
4	A	3113	3004	48.34
5	A	3110	3001	36.13
6	A	3095	2986	1.64
7	A	3076	2968	7.08
8	A	3074	2966	19.54
9	A	3047	2940	26.00
10	A	3044	2937	22.88
11	A	3037	2931	23.17
12	A	3028	2921	17.57
13	A	1732	1671	0.60
14	A	1572	1517	7.85
15	A	1567	1512	8.49
16	A	1562	1507	7.13
17	A	1557	1502	4.97
18	A	1555	1500	2.49
19	A	1542	1488	0.85
20	A	1470	1418	7.57
21	A	1463	1411	4.06
22	A	1460	1409	5.80
23	A	1394	1345	1.12
24	A	1364	1316	0.07
25	A	1347	1299	0.75
26	A	1332	1285	0.89
27	A	1297	1252	0.39
28	A	1197	1155	2.66
29	A	1133	1093	2.91
30	A	1103	1064	0.02
31	A	1094	1056	1.08
32	A	1036	1000	3.27
33	A	1027	991	1.53
34	A	994	959	7.29
35	A	924	891	1.67
36	A	904	872	10.44
37	A	883	852	4.49
38	A	769	742	2.85
39	A	727	702	38.20
40	A	587	566	8.84
41	A	480	463	1.17
42	A	370	357	0.04
43	A	297	287	0.05
44	A	240	232	0.00
45	A	203	196	0.02
46	A	133	129	0.35
47	A	91	88	0.01
48	A	47	45	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36745.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35455.9 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/3-21G

A	B	C
0.27566	0.04976	0.04580

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.472	0.958	-0.075
C2	2.002	-0.476	-0.143
C3	0.781	-0.942	0.135
C4	-0.432	-0.149	0.565
C5	-1.586	-0.250	-0.464
C6	-2.847	0.509	-0.006
H7	1.672	1.640	0.225
H8	3.297	1.060	0.643
H9	2.852	1.284	-1.053
H10	2.767	-1.188	-0.453
H11	0.603	-2.014	0.034
H12	-0.174	0.906	0.715
H13	-0.791	-0.533	1.532
H14	-1.238	0.147	-1.426
H15	-1.830	-1.309	-0.626
H16	-3.650	0.424	-0.747
H17	-3.219	0.108	0.945
H18	-2.629	1.574	0.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5101	2.5523	3.1723	4.2513	5.3380	1.0935	1.0986	1.0984	2.1986	3.5119	2.7613	3.9308	4.0305	4.8940	6.1811	5.8434	5.1418
C2	1.5101		1.3368	2.5558	3.6094	4.9499	2.1731	2.1566	2.1558	1.0899	2.0866	2.7166	3.2572	3.5404	3.9519	5.7548	5.3649	5.0720
C3	2.5523	1.3368		1.5114	2.5373	3.9096	2.7336	3.2552	3.2647	2.0860	1.0907	2.1596	2.1419	2.7749	2.7446	4.7195	4.2135	4.2373
C4	3.1723	2.5558	1.5114		1.5494	2.5672	2.7823	3.9201	3.9308	3.5138	2.1979	1.0963	1.1011	2.1682	2.1730	3.5221	2.8245	2.8240
C5	4.2513	3.6094	2.5373	1.5494		1.5416	3.8293	5.1750	4.7322	4.4524	2.8545	2.1730	2.1670	1.0975	1.0987	2.1897	2.1865	2.1862
C6	5.3380	4.9499	3.9096	2.5672	1.5416		4.6642	6.2023	5.8457	5.8815	4.2739	2.7971	2.7710	2.1762	2.1732	1.0962	1.0971	1.0970
H7	1.0935	2.1731	2.7336	2.7823	3.8293	4.6642		1.7751	1.7755	3.1077	3.8119	2.0457	3.5352	3.6643	4.6575	5.5448	5.1756	4.3020
H8	1.0986	2.1566	3.2552	3.9201	5.1750	6.2023	1.7751		1.7674	2.5561	4.1318	3.4745	4.4762	5.0674	5.7888	7.1125	6.5916	5.9689
H9	1.0984	2.1558	3.2647	3.9308	4.7322	5.8457	1.7755	1.7674		2.5452	4.1369	3.5243	4.8222	4.2615	5.3694	6.5650	6.4982	5.6159
H10	2.1986	1.0899	2.0860	3.5138	4.4524	5.8815	3.1077	2.5561	2.5452		2.3666	3.7942	4.1263	4.3322	4.6021	6.6223	6.2817	6.0900
H11	3.5119	2.0866	1.0907	2.1979	2.8545	4.2739	3.8119	4.1318	4.1369	2.3666		3.0972	2.5256	3.1922	2.6181	4.9638	4.4651	4.8297
H12	2.7613	2.7166	2.1596	1.0963	2.1730	2.7971	2.0457	3.4745	3.5243	3.7942	3.0972		1.7667	2.5087	3.0744	3.8017	3.1565	2.6085
H13	3.9308	3.2572	2.1419	1.1011	2.1670	2.7710	3.5352	4.4762	4.8222	4.1263	2.5256	1.7667		3.0681	2.5182	3.7797	2.5787	3.1239
H14	4.0305	3.5404	2.7749	2.1682	1.0975	2.1762	3.6643	5.0674	4.2615	4.3322	3.1922	2.5087	3.0681		1.7637	2.5203	3.0899	2.5336
H15	4.8940	3.9519	2.7446	2.1730	1.0987	2.1732	4.6575	5.7888	5.3694	4.6021	2.6181	3.0744	2.5182	1.7637		2.5157	2.5308	3.0879
H16	6.1811	5.7548	4.7195	3.5221	2.1897	1.0962	5.5448	7.1125	6.5650	6.6223	4.9638	3.8017	3.7797	2.5203	2.5157		1.7753	1.7748
H17	5.8434	5.3649	4.2135	2.8245	2.1865	1.0971	5.1756	6.5916	6.4982	6.2817	4.4651	3.1565	2.5787	3.0899	2.5308	1.7753		1.7743
H18	5.1418	5.0720	4.2373	2.8240	2.1862	1.0970	4.3020	5.9689	5.6159	6.0900	4.8297	2.6085	3.1239	2.5336	3.0879	1.7748	1.7743

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	127.306	C1	C2	H10	114.513
C2	C1	H7	112.179	C2	C1	H8	110.534
C2	C1	H9	110.480	C2	C3	C4	127.507
C2	C3	H11	118.179	C3	C2	H10	118.180
C3	C4	C5	111.982	C3	C4	H12	110.813
C3	C4	H13	109.132	C4	C3	H11	114.306
C4	C5	C6	112.312	C4	C5	H14	108.808
C4	C5	H15	109.108	C5	C4	H12	109.238
C5	C4	H13	108.505	C5	C6	H16	111.099
C5	C6	H17	110.785	C5	C6	H18	110.771
C6	C5	H14	109.956	C6	C5	H15	109.650
H7	C1	H8	108.152	H7	C1	H9	108.202
H8	C1	H9	107.118	H12	C4	H13	107.020
H14	C5	H16	94.206	H16	C6	H17	108.082
H16	C6	H18	108.047	H17	C6	H18	107.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.611
2	C	-0.168
3	C	-0.146
4	C	-0.430
5	C	-0.367
6	C	-0.553
7	H	0.199
8	H	0.200
9	H	0.200
10	H	0.177
11	H	0.174
12	H	0.193
13	H	0.195
14	H	0.194
15	H	0.185
16	H	0.187
17	H	0.185
18	H	0.185

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

	x	y	z	Total
	-0.045	0.191	-0.040	0.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.590	0.753	-0.721
y	0.753	-38.853	0.172
z	-0.721	0.172	-41.060

Traceless
	x	y	z
x	1.366	0.753	-0.721
y	0.753	0.972	0.172
z	-0.721	0.172	-2.338

Polar
3z²-r²	-4.677
x²-y²	0.263
xy	0.753
xz	-0.721
yz	0.172

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

	x	y	z
x	12.023	0.721	-0.711
y	0.721	8.439	0.024
z	-0.711	0.024	6.796

<r²> (average value of r²) Å²

<r²>	261.687
(<r²>)^1/2	16.177

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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