CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.527062
Energy at 298.15K	-235.539089
HF Energy	-235.527062
Nuclear repulsion energy	228.908779

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3052	50.40
2	A	3052	3034	5.88
3	A	3047	3029	58.97
4	A	3014	2996	5.41
5	A	2967	2949	0.13
6	A	2949	2931	8.61
7	A	1673	1663	2.74
8	A	1429	1420	10.10
9	A	1419	1411	2.78
10	A	1408	1399	0.53
11	A	1333	1325	0.30
12	A	1276	1268	0.24
13	A	1252	1245	0.07
14	A	1219	1212	0.14
15	A	1045	1039	0.13
16	A	1028	1022	1.04
17	A	999	993	0.35
18	A	954	948	0.78
19	A	829	824	1.32
20	A	747	742	0.76
21	A	493	490	0.27
22	A	287	285	0.00
23	A	193	192	0.01
24	A	185	184	0.04
25	A	38	38	0.02
26	B	3053	3034	66.85
27	B	3049	3031	6.40
28	B	3044	3026	3.22
29	B	3008	2990	5.70
30	B	2967	2949	77.62
31	B	2948	2930	42.25
32	B	1428	1419	3.56
33	B	1420	1411	9.48
34	B	1401	1393	0.68
35	B	1380	1371	4.81
36	B	1332	1324	3.70
37	B	1259	1252	8.30
38	B	1228	1221	0.52
39	B	1132	1125	0.05
40	B	1047	1041	6.96
41	B	1021	1015	3.95
42	B	887	881	9.43
43	B	778	773	5.25
44	B	717	713	33.77
45	B	552	548	6.27
46	B	345	343	1.13
47	B	223	222	0.05
48	B	41	41	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35082.9 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 34868.9 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.29590	0.04893	0.04665

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.676	0.838
C2	-0.005	-0.676	0.838
C3	-0.005	1.604	-0.347
C4	0.005	-1.604	-0.347
C5	-1.228	2.539	-0.351
C6	1.228	-2.539	-0.351
H7	0.002	1.178	1.821
H8	-0.002	-1.178	1.821
H9	0.030	1.034	-1.294
H10	-0.030	-1.034	-1.294
H11	0.916	2.225	-0.323
H12	-0.916	-2.225	-0.323
H13	-1.190	3.240	-1.206
H14	-2.168	1.960	-0.421
H15	-1.272	3.139	0.578
H16	1.190	-3.240	-1.206
H17	2.168	-1.960	-0.421
H18	1.272	-3.139	0.578

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3511	1.5053	2.5688	2.5309	3.6389	1.1037	2.0982	2.1628	2.7334	2.1399	3.2573	3.4903	2.8204	2.7873	4.5731	3.6342	4.0282
C2	1.3511		2.5688	1.5053	3.6389	2.5309	2.0982	1.1037	2.7334	2.1628	3.2573	2.1399	4.5731	3.6342	4.0282	3.4903	2.8204	2.7873
C3	1.5053	2.5688		3.2071	1.5394	4.3219	2.2089	3.5268	1.1064	2.8025	1.1110	3.9355	2.1955	2.1931	2.1954	5.0622	4.1742	4.9980
C4	2.5688	1.5053	3.2071		4.3219	1.5394	3.5268	2.2089	2.8025	1.1064	3.9355	1.1110	5.0622	4.1742	4.9980	2.1955	2.1931	2.1954
C5	2.5309	3.6389	1.5394	4.3219		5.6401	2.8425	4.4762	2.1767	3.8842	2.1664	4.7741	1.1061	1.1060	1.1069	6.3222	5.6366	6.2732
C6	3.6389	2.5309	4.3219	1.5394	5.6401		4.4762	2.8425	3.8842	2.1767	4.7741	2.1664	6.3222	5.6366	6.2732	1.1061	1.1060	1.1069
H7	1.1037	2.0982	2.2089	3.5268	2.8425	4.4762		2.3569	3.1188	3.8210	2.5545	4.1258	3.8511	3.2160	2.6484	5.4857	4.4229	4.6690
H8	2.0982	1.1037	3.5268	2.2089	4.4762	2.8425	2.3569		3.8210	3.1188	4.1258	2.5545	5.4857	4.4229	4.6690	3.8511	3.2160	2.6484
H9	2.1628	2.7334	1.1064	2.8025	2.1767	3.8842	3.1188	3.8210		2.0683	1.7740	3.5296	2.5228	2.5400	3.1042	4.4292	3.7808	4.7394
H10	2.7334	2.1628	2.8025	1.1064	3.8842	2.1767	3.8210	3.1188	2.0683		3.5296	1.7740	4.4292	3.7808	4.7394	2.5228	2.5400	3.1042
H11	2.1399	3.2573	1.1110	3.9355	2.1664	4.7741	2.5545	4.1258	1.7740	3.5296		4.8122	2.4988	3.0961	2.5368	5.5426	4.3693	5.4511
H12	3.2573	2.1399	3.9355	1.1110	4.7741	2.1664	4.1258	2.5545	3.5296	1.7740	4.8122		5.5426	4.3693	5.4511	2.4988	3.0961	2.5368
H13	3.4903	4.5731	2.1955	5.0622	1.1061	6.3222	3.8511	5.4857	2.5228	4.4292	2.4988	5.5426		1.7916	1.7883	6.9033	6.2394	7.0667
H14	2.8204	3.6342	2.1931	4.1742	1.1060	5.6366	3.2160	4.4229	2.5400	3.7808	3.0961	4.3693	1.7916		1.7857	6.2394	5.8446	6.2315
H15	2.7873	4.0282	2.1954	4.9980	1.1069	6.2732	2.6484	4.6690	3.1042	4.7394	2.5368	5.4511	1.7883	1.7857		7.0667	6.2315	6.7745
H16	4.5731	3.4903	5.0622	2.1955	6.3222	1.1061	5.4857	3.8511	4.4292	2.5228	5.5426	2.4988	6.9033	6.2394	7.0667		1.7916	1.7883
H17	3.6342	2.8204	4.1742	2.1931	5.6366	1.1060	4.4229	3.2160	3.7808	2.5400	4.3693	3.0961	6.2394	5.8446	6.2315	1.7916		1.7857
H18	4.0282	2.7873	4.9980	2.1954	6.2732	1.1069	4.6690	2.6484	4.7394	3.1042	5.4511	2.5368	7.0667	6.2315	6.7745	1.7883	1.7857

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	128.058	C1	C2	H8	117.105
C1	C3	C5	112.450	C1	C3	H9	110.894
C1	C3	H11	108.822	C2	C1	C3	128.058
C2	C1	H7	117.105	C2	C4	C6	112.450
C2	C4	H10	110.894	C2	C4	H12	108.822
C3	C1	H7	114.828	C3	C5	H13	111.117
C3	C5	H14	110.929	C3	C5	H15	111.059
C4	C2	H8	114.828	C4	C6	H16	111.117
C4	C6	H17	110.929	C4	C6	H18	111.059
C5	C3	H9	109.621	C5	C3	H11	108.566
C6	C4	H10	109.621	C6	C4	H12	108.566
H9	C3	H11	106.268	H10	C4	H12	106.268
H13	C5	H14	108.172	H13	C5	H15	107.819
H14	C5	H15	107.599	H16	C6	H17	108.172
H16	C6	H18	107.819	H17	C6	H18	107.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.927
2	C	0.927
3	C	0.605
4	C	0.605
5	C	0.481
6	C	0.481
7	H	-0.765
8	H	-0.765
9	H	-0.409
10	H	-0.409
11	H	-0.218
12	H	-0.218
13	H	-0.237
14	H	-0.206
15	H	-0.179
16	H	-0.237
17	H	-0.206
18	H	-0.179

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	-0.348	0.348
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.457	0.616	0.000
y	0.616	-39.252	0.000
z	0.000	0.000	-40.062

Traceless
	x	y	z
x	-2.800	0.616	0.000
y	0.616	2.007	0.000
z	0.000	0.000	0.793

Polar
3z²-r²	1.586
x²-y²	-3.205
xy	0.616
xz	0.000
yz	0.000

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

	x	y	z
x	10.588	-1.414	0.000
y	-1.414	15.753	0.000
z	0.000	0.000	10.954

<r²> (average value of r²) Å²

<r²>	262.943
(<r²>)^1/2	16.216

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

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

States and conformations

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