CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-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 PBEPBE/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.527890
Energy at 298.15K	-235.539891
HF Energy	-235.527890
Nuclear repulsion energy	228.512180

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3063	50.17
2	A	3062	3043	12.09
3	A	3052	3033	9.59
4	A	3048	3029	33.34
5	A	3039	3020	51.32
6	A	3012	2993	18.18
7	A	3009	2991	15.57
8	A	2993	2974	6.33
9	A	2964	2946	51.89
10	A	2962	2944	14.31
11	A	2955	2937	31.19
12	A	2936	2918	21.58
13	A	1678	1668	4.74
14	A	1431	1423	6.58
15	A	1423	1414	7.60
16	A	1416	1408	3.22
17	A	1415	1406	2.19
18	A	1405	1396	0.74
19	A	1399	1390	5.27
20	A	1375	1366	13.33
21	A	1340	1332	2.98
22	A	1329	1321	2.90
23	A	1308	1301	0.21
24	A	1265	1258	0.02
25	A	1247	1240	0.53
26	A	1227	1220	2.65
27	A	1197	1190	0.24
28	A	1125	1118	0.27
29	A	1072	1065	1.09
30	A	1041	1034	2.19
31	A	1021	1015	3.22
32	A	1002	996	2.01
33	A	980	974	7.00
34	A	953	947	0.47
35	A	900	894	5.24
36	A	871	866	6.07
37	A	838	833	3.39
38	A	717	713	1.99
39	A	680	676	33.61
40	A	555	551	7.61
41	A	455	452	1.09
42	A	355	352	0.01
43	A	274	272	0.04
44	A	233	232	0.00
45	A	192	191	0.03
46	A	118	117	0.36
47	A	87	87	0.02
48	A	48	47	0.14

Unscaled Zero Point Vibrational Energy (zpe) 35041.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 34827.4 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.28201	0.04893	0.04508

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.503	0.942	-0.082
C2	2.011	-0.477	-0.136
C3	0.769	-0.931	0.141
C4	-0.437	-0.130	0.550
C5	-1.605	-0.260	-0.449
C6	-2.855	0.510	-0.011
H7	1.713	1.661	0.200
H8	3.331	1.044	0.648
H9	2.913	1.254	-1.064
H10	2.765	-1.224	-0.433
H11	0.597	-2.017	0.045
H12	-0.181	0.940	0.675
H13	-0.789	-0.483	1.544
H14	-1.268	0.099	-1.442
H15	-1.852	-1.333	-0.578
H16	-3.676	0.397	-0.743
H17	-3.225	0.149	0.968
H18	-2.643	1.592	0.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5030	2.5620	3.1926	4.2955	5.3751	1.1041	1.1089	1.1087	2.2103	3.5215	2.7888	3.9380	4.0956	4.9385	6.2375	5.8767	5.1892
C2	1.5030		1.3508	2.5657	3.6355	4.9658	2.1844	2.1618	2.1613	1.1026	2.0977	2.7332	3.2647	3.5753	3.9812	5.7851	5.3869	5.0977
C3	2.5620	1.3508		1.5044	2.5364	3.9024	2.7590	3.2746	3.2898	2.0976	1.1033	2.1652	2.1436	2.7772	2.7477	4.7223	4.2188	4.2435
C4	3.1926	2.5657	1.5044		1.5418	2.5627	2.8205	3.9483	3.9681	3.5239	2.2098	1.1074	1.1121	2.1698	2.1730	3.5266	2.8323	2.8354
C5	4.2955	3.6355	2.5364	1.5418		1.5317	3.8883	5.2217	4.8045	4.4750	2.8596	2.1747	2.1653	1.1084	1.1091	2.1924	2.1906	2.1907
C6	5.3751	4.9658	3.9024	2.5627	1.5317		4.7152	6.2434	5.9101	5.8961	4.2778	2.7932	2.7701	2.1759	2.1735	1.1060	1.1075	1.1073
H7	1.1041	2.1844	2.7590	2.8205	3.8883	4.7152		1.7882	1.7894	3.1353	3.8460	2.0821	3.5585	3.7441	4.7204	5.6148	5.2212	4.3578
H8	1.1089	2.1618	3.2746	3.9483	5.2217	6.2434	1.7882		1.7744	2.5763	4.1483	3.5138	4.4840	5.1388	5.8329	7.1726	6.6243	6.0244
H9	1.1087	2.1613	3.2898	3.9681	4.8045	5.9101	1.7894	1.7744		2.5613	4.1578	3.5636	4.8499	4.3538	5.4442	6.6522	6.5594	5.6850
H10	2.2103	1.1026	2.0976	3.5239	4.4750	5.8961	3.1353	2.5763	2.5613		2.3570	3.8200	4.1336	4.3622	4.6207	6.6488	6.3027	6.1197
H11	3.5215	2.0977	1.1033	2.2098	2.8596	4.2778	3.8460	4.1483	4.1578	2.3570		3.1215	2.5535	3.1875	2.6179	4.9702	4.4885	4.8497
H12	2.7888	2.7332	2.1652	1.1074	2.1747	2.7932	2.0821	3.5138	3.5636	3.8200	3.1215		1.7744	2.5236	3.0872	3.8101	3.1582	2.6123
H13	3.9380	3.2647	2.1436	1.1121	2.1653	2.7701	3.5585	4.4840	4.8499	4.1336	2.5535	1.7744		3.0796	2.5218	3.7872	2.5818	3.1390
H14	4.0956	3.5753	2.7772	2.1698	1.1084	2.1759	3.7441	5.1388	4.3538	4.3622	3.1875	2.5236	3.0796		1.7716	2.5251	3.1050	2.5441
H15	4.9385	3.9812	2.7477	2.1730	1.1091	2.1735	4.7204	5.8329	5.4442	4.6207	2.6179	3.0872	2.5218	1.7716		2.5193	2.5438	3.1035
H16	6.2375	5.7851	4.7223	3.5266	2.1924	1.1060	5.6148	7.1726	6.6522	6.6488	4.9702	3.8101	3.7872	2.5251	2.5193		1.7872	1.7866
H17	5.8767	5.3869	4.2188	2.8323	2.1906	1.1075	5.2212	6.6243	6.5594	6.3027	4.4885	3.1582	2.5818	3.1050	2.5438	1.7872		1.7861
H18	5.1892	5.0977	4.2435	2.8354	2.1907	1.1073	4.3578	6.0244	5.6850	6.1197	4.8497	2.6123	3.1390	2.5441	3.1035	1.7866	1.7861

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	127.649	C1	C2	H10	115.190
C2	C1	H7	112.932	C2	C1	H8	110.813
C2	C1	H9	110.788	C2	C3	C4	127.879
C2	C3	H11	117.116	C3	C2	H10	117.160
C3	C4	C5	112.735	C3	C4	H12	111.081
C3	C4	H13	109.105	C4	C3	H11	114.997
C4	C5	C6	112.981	C4	C5	H14	108.816
C4	C5	H15	109.019	C5	C4	H12	109.250
C5	C4	H13	108.261	C5	C6	H16	111.426
C5	C6	H17	111.182	C5	C6	H18	111.202
C6	C5	H14	109.979	C6	C5	H15	109.747
H7	C1	H8	107.811	H7	C1	H9	107.925
H8	C1	H9	106.287	H12	C4	H13	106.158
H14	C5	H16	94.023	H16	C6	H17	107.694
H16	C6	H18	107.648	H17	C6	H18	107.499

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	C	0.621
3	C	1.343
4	C	0.705
5	C	0.615
6	C	0.566
7	H	-0.403
8	H	-0.086
9	H	-0.064
10	H	-0.696
11	H	-0.766
12	H	-0.469
13	H	-0.304
14	H	-0.342
15	H	-0.380
16	H	-0.223
17	H	-0.176
18	H	-0.209

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

	x	y	z	Total
	-0.075	0.262	-0.021	0.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.728	0.979	-0.523
y	0.979	-40.128	-0.067
z	-0.523	-0.067	-41.881

Traceless
	x	y	z
x	1.276	0.979	-0.523
y	0.979	0.677	-0.067
z	-0.523	-0.067	-1.953

Polar
3z²-r²	-3.906
x²-y²	0.400
xy	0.979
xz	-0.523
yz	-0.067

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

	x	y	z
x	15.684	0.562	-0.496
y	0.562	11.317	0.080
z	-0.496	0.080	10.048

<r²> (average value of r²) Å²

<r²>	265.713
(<r²>)^1/2	16.301

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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