CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.873797
Energy at 298.15K	-235.886006
HF Energy	-235.873797
Nuclear repulsion energy	229.436476

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3043	49.93
2	A	3103	3012	5.70
3	A	3101	3009	75.09
4	A	3080	2989	0.09
5	A	3027	2938	0.16
6	A	3010	2921	6.56
7	A	1721	1670	2.44
8	A	1480	1437	9.50
9	A	1470	1426	2.83
10	A	1461	1418	0.09
11	A	1386	1345	0.28
12	A	1329	1290	0.35
13	A	1296	1257	0.03
14	A	1265	1227	0.15
15	A	1079	1047	0.25
16	A	1064	1033	0.65
17	A	1019	989	0.15
18	A	993	964	0.92
19	A	844	819	0.98
20	A	771	748	0.68
21	A	506	491	0.21
22	A	294	285	0.00
23	A	201	195	0.01
24	A	191	185	0.03
25	A	38	36	0.02
26	B	3112	3020	21.12
27	B	3103	3011	65.05
28	B	3097	3006	1.57
29	B	3069	2978	5.12
30	B	3027	2937	76.07
31	B	3009	2920	47.36
32	B	1478	1435	3.32
33	B	1470	1427	8.30
34	B	1456	1413	1.17
35	B	1431	1389	3.95
36	B	1386	1345	3.43
37	B	1311	1273	10.32
38	B	1273	1235	0.47
39	B	1169	1134	0.05
40	B	1084	1052	7.80
41	B	1035	1004	3.35
42	B	908	881	8.06
43	B	803	779	5.32
44	B	740	718	33.08
45	B	568	551	5.61
46	B	357	347	1.08
47	B	230	223	0.05
48	B	42	41	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36010.6 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 34944.7 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.30015	0.04888	0.04662

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.671	0.832
C2	-0.004	-0.671	0.832
C3	-0.004	1.604	-0.349
C4	0.004	-1.604	-0.349
C5	-1.219	2.548	-0.344
C6	1.219	-2.548	-0.344
H7	0.003	1.170	1.808
H8	-0.003	-1.170	1.808
H9	0.020	1.043	-1.293
H10	-0.020	-1.043	-1.293
H11	0.915	2.214	-0.326
H12	-0.915	-2.214	-0.326
H13	-1.179	3.245	-1.193
H14	-2.158	1.980	-0.410
H15	-1.253	3.143	0.580
H16	1.179	-3.245	-1.193
H17	2.158	-1.980	-0.410
H18	1.253	-3.143	0.580

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3422	1.5055	2.5636	2.5300	3.6359	1.0957	2.0834	2.1578	2.7306	2.1337	3.2422	3.4822	2.8160	2.7843	4.5626	3.6345	4.0210
C2	1.3422		2.5636	1.5055	3.6359	2.5300	2.0834	1.0957	2.7306	2.1578	3.2422	2.1337	4.5626	3.6345	4.0210	3.4822	2.8160	2.7843
C3	1.5055	2.5636		3.2077	1.5384	4.3280	2.2007	3.5139	1.0981	2.8100	1.1032	3.9251	2.1876	2.1868	2.1890	5.0620	4.1857	4.9975
C4	2.5636	1.5055	3.2077		4.3280	1.5384	3.5139	2.2007	2.8100	1.0981	3.9251	1.1032	5.0620	4.1857	4.9975	2.1876	2.1868	2.1890
C5	2.5300	3.6359	1.5384	4.3280		5.6486	2.8324	4.4641	2.1678	3.9028	2.1595	4.7716	1.0991	1.0990	1.0998	6.3268	5.6484	6.2725
C6	3.6359	2.5300	4.3280	1.5384	5.6486		4.4641	2.8324	3.9028	2.1678	4.7716	2.1595	6.3268	5.6484	6.2725	1.0991	1.0990	1.0998
H7	1.0957	2.0834	2.2007	3.5139	2.8324	4.4641		2.3394	3.1038	3.8097	2.5452	4.1047	3.8351	3.2008	2.6413	5.4660	4.4140	4.6547
H8	2.0834	1.0957	3.5139	2.2007	4.4641	2.8324	2.3394		3.8097	3.1038	4.1047	2.5452	5.4660	4.4140	4.6547	3.8351	3.2008	2.6413
H9	2.1578	2.7306	1.0981	2.8100	2.1678	3.9028	3.1038	3.8097		2.0862	1.7628	3.5236	2.5093	2.5292	3.0883	4.4432	3.8063	4.7488
H10	2.7306	2.1578	2.8100	1.0981	3.9028	2.1678	3.8097	3.1038	2.0862		3.5236	1.7628	4.4432	3.8063	4.7488	2.5093	2.5292	3.0883
H11	2.1337	3.2422	1.1032	3.9251	2.1595	4.7716	2.5452	4.1047	1.7628	3.5236		4.7913	2.4894	3.0822	2.5261	5.5339	4.3752	5.4437
H12	3.2422	2.1337	3.9251	1.1032	4.7716	2.1595	4.1047	2.5452	3.5236	1.7628	4.7913		5.5339	4.3752	5.4437	2.4894	3.0822	2.5261
H13	3.4822	4.5626	2.1876	5.0620	1.0991	6.3268	3.8351	5.4660	2.5093	4.4432	2.4894	5.5339		1.7803	1.7774	6.9054	6.2487	7.0613
H14	2.8160	3.6345	2.1868	4.1857	1.0990	5.6484	3.2008	4.4140	2.5292	3.8063	3.0822	4.3752	1.7803		1.7756	6.2487	5.8566	6.2332
H15	2.7843	4.0210	2.1890	4.9975	1.0998	6.2725	2.6413	4.6547	3.0883	4.7488	2.5261	5.4437	1.7774	1.7756		7.0613	6.2332	6.7665
H16	4.5626	3.4822	5.0620	2.1876	6.3268	1.0991	5.4660	3.8351	4.4432	2.5093	5.5339	2.4894	6.9054	6.2487	7.0613		1.7803	1.7774
H17	3.6345	2.8160	4.1857	2.1868	5.6484	1.0990	4.4140	3.2008	3.8063	2.5292	4.3752	3.0822	6.2487	5.8566	6.2332	1.7803		1.7756
H18	4.0210	2.7843	4.9975	2.1890	6.2725	1.0998	4.6547	2.6413	4.7488	3.0883	5.4437	2.5261	7.0613	6.2332	6.7665	1.7774	1.7756

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.279	C1	C2	H8	117.066
C1	C3	C5	112.435	C1	C3	H9	110.978
C1	C3	H11	108.772	C2	C1	C3	128.279
C2	C1	H7	117.066	C2	C4	C6	112.435
C2	C4	H10	110.978	C2	C4	H12	108.772
C3	C1	H7	114.649	C3	C5	H13	110.977
C3	C5	H14	110.930	C3	C5	H15	111.049
C4	C2	H8	114.649	C4	C6	H16	110.977
C4	C6	H17	110.930	C4	C6	H18	111.049
C5	C3	H9	109.483	C5	C3	H11	108.548
C6	C4	H10	109.483	C6	C4	H12	108.548
H9	C3	H11	106.411	H10	C4	H12	106.411
H13	C5	H14	108.180	H13	C5	H15	107.855
H14	C5	H15	107.711	H16	C6	H17	108.180
H16	C6	H18	107.855	H17	C6	H18	107.711

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.902
2	C	0.902
3	C	0.852
4	C	0.852
5	C	0.721
6	C	0.721
7	H	-0.833
8	H	-0.833
9	H	-0.494
10	H	-0.494
11	H	-0.298
12	H	-0.298
13	H	-0.307
14	H	-0.286
15	H	-0.257
16	H	-0.307
17	H	-0.286
18	H	-0.257

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

	x	y	z	Total
	0.000	0.000	-0.335	0.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.474	0.664	0.000
y	0.664	-39.386	0.000
z	0.000	0.000	-40.049

Traceless
	x	y	z
x	-2.757	0.664	0.000
y	0.664	1.876	0.000
z	0.000	0.000	0.882

Polar
3z²-r²	1.763
x²-y²	-3.089
xy	0.664
xz	0.000
yz	0.000

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

	x	y	z
x	10.222	-1.295	0.000
y	-1.295	15.144	0.000
z	0.000	0.000	10.536

<r²> (average value of r²) Å²

<r²>	262.796
(<r²>)^1/2	16.211

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)