CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.857844
Energy at 298.15K	-235.870118
HF Energy	-235.857844
Nuclear repulsion energy	228.923606

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3048	56.04
2	A	3122	3029	11.31
3	A	3111	3018	10.94
4	A	3098	3005	37.89
5	A	3091	2998	58.66
6	A	3068	2976	17.18
7	A	3063	2971	21.43
8	A	3045	2954	9.16
9	A	3022	2931	30.40
10	A	3017	2927	29.00
11	A	3016	2925	36.88
12	A	2995	2905	24.19
13	A	1739	1687	2.32
14	A	1482	1438	3.90
15	A	1470	1426	6.18
16	A	1467	1423	2.55
17	A	1464	1420	1.76
18	A	1456	1412	0.64
19	A	1453	1409	4.21
20	A	1425	1383	10.08
21	A	1399	1357	1.01
22	A	1389	1348	2.56
23	A	1369	1328	0.38
24	A	1315	1275	0.04
25	A	1292	1254	4.47
26	A	1282	1243	4.54
27	A	1245	1207	0.09
28	A	1165	1130	0.37
29	A	1109	1075	0.40
30	A	1060	1028	3.53
31	A	1055	1024	0.46
32	A	1051	1019	0.63
33	A	1009	978	1.02
34	A	1001	971	6.72
35	A	920	893	3.89
36	A	899	872	5.11
37	A	871	845	3.43
38	A	754	732	1.61
39	A	718	697	24.73
40	A	572	554	7.40
41	A	471	457	0.77
42	A	366	355	0.02
43	A	285	277	0.04
44	A	250	242	0.00
45	A	202	196	0.07
46	A	141	137	0.31
47	A	95	92	0.01
48	A	56	54	0.12

Unscaled Zero Point Vibrational Energy (zpe) 36042.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34960.7 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-pVDZ

A	B	C
0.28366	0.04898	0.04515

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.503	0.940	-0.081
C2	2.005	-0.477	-0.134
C3	0.772	-0.928	0.139
C4	-0.438	-0.133	0.549
C5	-1.603	-0.255	-0.450
C6	-2.854	0.507	-0.009
H7	1.724	1.662	0.202
H8	3.332	1.038	0.643
H9	2.911	1.249	-1.060
H10	2.757	-1.221	-0.428
H11	0.601	-2.008	0.042
H12	-0.185	0.932	0.686
H13	-0.788	-0.494	1.536
H14	-1.269	0.111	-1.437
H15	-1.849	-1.324	-0.591
H16	-3.671	0.402	-0.741
H17	-3.227	0.138	0.962
H18	-2.647	1.585	0.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5027	2.5564	3.1938	4.2928	5.3754	1.0994	1.1049	1.1047	2.2028	3.5108	2.7959	3.9373	4.0934	4.9326	6.2323	5.8795	5.1939
C2	1.5027		1.3416	2.5606	3.6293	4.9598	2.1829	2.1582	2.1579	1.0972	2.0854	2.7305	3.2543	3.5729	3.9732	5.7756	5.3812	5.0944
C3	2.5564	1.3416		1.5049	2.5379	3.9023	2.7594	3.2669	3.2792	2.0849	1.0979	2.1617	2.1381	2.7801	2.7496	4.7199	4.2194	4.2429
C4	3.1938	2.5606	1.5049		1.5397	2.5606	2.8307	3.9489	3.9642	3.5136	2.2031	1.1025	1.1077	2.1669	2.1699	3.5211	2.8321	2.8325
C5	4.2928	3.6293	2.5379	1.5397		1.5299	3.8944	5.2177	4.7970	4.4658	2.8590	2.1701	2.1604	1.1047	1.1056	2.1885	2.1877	2.1873
C6	5.3754	4.9598	3.9023	2.5606	1.5299		4.7258	6.2430	5.9070	5.8859	4.2738	2.7902	2.7673	2.1707	2.1678	1.1020	1.1036	1.1035
H7	1.0994	2.1829	2.7594	2.8307	3.8944	4.7258		1.7806	1.7813	3.1258	3.8408	2.1001	3.5683	3.7478	4.7229	5.6190	5.2352	4.3722
H8	1.1049	2.1582	3.2669	3.9489	5.2177	6.2430	1.7806		1.7672	2.5646	4.1350	3.5192	4.4852	5.1337	5.8264	7.1664	6.6282	6.0279
H9	1.1047	2.1579	3.2792	3.9642	4.7970	5.9070	1.7813	1.7672		2.5542	4.1426	3.5687	4.8434	4.3482	5.4314	6.6434	6.5573	5.6890
H10	2.2028	1.0972	2.0849	3.5136	4.4658	5.8859	3.1258	2.5646	2.5542		2.3429	3.8115	4.1166	4.3588	4.6103	6.6364	6.2914	6.1120
H11	3.5108	2.0854	1.0979	2.2031	2.8590	4.2738	3.8408	4.1350	4.1426	2.3429		3.1103	2.5397	3.1901	2.6216	4.9664	4.4836	4.8436
H12	2.7959	2.7305	2.1617	1.1025	2.1701	2.7902	2.1001	3.5192	3.5687	3.8115	3.1103		1.7660	2.5210	3.0797	3.8031	3.1557	2.6117
H13	3.9373	3.2543	2.1381	1.1077	2.1604	2.7673	3.5683	4.4852	4.8434	4.1166	2.5397	1.7660		3.0723	2.5174	3.7814	2.5842	3.1338
H14	4.0934	3.5729	2.7801	2.1669	1.1047	2.1707	3.7478	5.1337	4.3482	4.3588	3.1901	2.5210	3.0723		1.7643	2.5174	3.0974	2.5409
H15	4.9326	3.9732	2.7496	2.1699	1.1056	2.1678	4.7229	5.8264	5.4314	4.6103	2.6216	3.0797	2.5174	1.7643		2.5131	2.5386	3.0954
H16	6.2323	5.7756	4.7199	3.5211	2.1885	1.1020	5.6190	7.1664	6.6434	6.6364	4.9664	3.8031	3.7814	2.5174	2.5131		1.7801	1.7795
H17	5.8795	5.3812	4.2194	2.8321	2.1877	1.1036	5.2352	6.6282	6.5573	6.2914	4.4836	3.1557	2.5842	3.0974	2.5386	1.7801		1.7781
H18	5.1939	5.0944	4.2429	2.8325	2.1873	1.1035	4.3722	6.0279	5.6890	6.1120	4.8436	2.6117	3.1338	2.5409	3.0954	1.7795	1.7781

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	127.912	C1	C2	H10	114.941
C2	C1	H7	113.133	C2	C1	H8	110.800
C2	C1	H9	110.788	C2	C3	C4	128.112
C2	C3	H11	117.133	C3	C2	H10	117.146
C3	C4	C5	112.931	C3	C4	H12	111.067
C3	C4	H13	108.900	C4	C3	H11	114.749
C4	C5	C6	113.060	C4	C5	H14	108.938
C4	C5	H15	109.127	C5	C4	H12	109.318
C5	C4	H13	108.276	C5	C6	H16	111.480
C5	C6	H17	111.318	C5	C6	H18	111.294
C6	C5	H14	109.906	C6	C5	H15	109.633
H7	C1	H8	107.763	H7	C1	H9	107.831
H8	C1	H9	106.223	H12	C4	H13	106.081
H14	C5	H16	93.883	H16	C6	H17	107.620
H16	C6	H18	107.580	H17	C6	H18	107.341

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.025
2	C	-0.079
3	C	-0.040
4	C	0.042
5	C	-0.046
6	C	-0.009
7	H	0.018
8	H	0.032
9	H	0.031
10	H	-0.023
11	H	-0.026
12	H	-0.002
13	H	0.014
14	H	0.010
15	H	0.006
16	H	0.014
17	H	0.016
18	H	0.016

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

	x	y	z	Total
	-0.034	0.221	-0.011	0.224
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.055	0.824	-0.521
y	0.824	-39.482	-0.007
z	-0.521	-0.007	-41.090

Traceless
	x	y	z
x	1.230	0.824	-0.521
y	0.824	0.591	-0.007
z	-0.521	-0.007	-1.821

Polar
3z²-r²	-3.642
x²-y²	0.426
xy	0.824
xz	-0.521
yz	-0.007

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

	x	y	z
x	13.530	0.665	-0.650
y	0.665	9.600	0.056
z	-0.650	0.056	7.913

<r²> (average value of r²) Å²

<r²>	264.888
(<r²>)^1/2	16.275

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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