CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.697460
Energy at 298.15K	-235.709838
HF Energy	-235.359932
Nuclear repulsion energy	231.283799

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3027	48.34
2	A	3125	2998	11.67
3	A	3121	2994	62.12
4	A	3101	2975	0.00
5	A	3049	2925	0.33
6	A	3038	2914	4.75
7	A	1720	1650	1.23
8	A	1522	1461	8.98
9	A	1512	1450	3.23
10	A	1504	1443	0.06
11	A	1419	1361	0.23
12	A	1357	1302	0.16
13	A	1313	1260	0.02
14	A	1284	1232	0.16
15	A	1098	1054	0.52
16	A	1082	1038	0.55
17	A	1028	986	0.01
18	A	1010	969	1.01
19	A	852	818	1.12
20	A	787	755	0.60
21	A	520	499	0.21
22	A	309	297	0.00
23	A	208	199	0.00
24	A	200	192	0.03
25	A	54	52	0.01
26	B	3131	3004	25.28
27	B	3123	2996	57.24
28	B	3118	2991	0.37
29	B	3089	2963	5.01
30	B	3048	2925	68.86
31	B	3036	2913	42.68
32	B	1519	1458	2.94
33	B	1512	1451	8.25
34	B	1494	1433	1.31
35	B	1452	1393	3.99
36	B	1417	1359	2.81
37	B	1340	1285	9.74
38	B	1299	1246	0.16
39	B	1189	1140	0.11
40	B	1104	1060	6.81
41	B	1043	1001	3.08
42	B	917	880	7.16
43	B	818	785	4.86
44	B	761	730	32.33
45	B	568	545	5.03
46	B	361	347	1.03
47	B	239	229	0.03
48	B	49	47	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36496.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35014.3 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 B2PLYP/cc-pVTZ

A	B	C
0.28974	0.05053	0.04817

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.667	0.849
C2	-0.005	-0.667	0.849
C3	-0.005	1.589	-0.333
C4	0.005	-1.589	-0.333
C5	-1.263	2.463	-0.372
C6	1.263	-2.463	-0.372
H7	0.002	1.165	1.814
H8	-0.002	-1.165	1.814
H9	0.081	1.030	-1.263
H10	-0.081	-1.030	-1.263
H11	0.872	2.239	-0.280
H12	-0.872	-2.239	-0.280
H13	-1.230	3.163	-1.206
H14	-2.157	1.850	-0.477
H15	-1.364	3.041	0.547
H16	1.230	-3.163	-1.206
H17	2.157	-1.850	-0.477
H18	1.364	-3.041	0.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3349	1.4994	2.5477	2.5147	3.5881	1.0856	2.0709	2.1450	2.7116	2.1211	3.2396	3.4610	2.7984	2.7572	4.5166	3.5675	3.9617
C2	1.3349		2.5477	1.4994	3.5881	2.5147	2.0709	1.0856	2.7116	2.1450	3.2396	2.1211	4.5166	3.5675	3.9617	3.4610	2.7984	2.7572
C3	1.4994	2.5477		3.1785	1.5323	4.2464	2.1890	3.4923	1.0888	2.7807	1.0933	3.9259	2.1771	2.1725	2.1748	4.9874	4.0649	4.9084
C4	2.5477	1.4994	3.1785		4.2464	1.5323	3.4923	2.1890	2.7807	1.0888	3.9259	1.0933	4.9874	4.0649	4.9084	2.1771	2.1725	2.1748
C5	2.5147	3.5881	1.5323	4.2464		5.5362	2.8401	4.4194	2.1578	3.7940	2.1491	4.7196	1.0895	1.0892	1.0901	6.2103	5.5056	6.1682
C6	3.5881	2.5147	4.2464	1.5323	5.5362		4.4194	2.8401	3.7940	2.1578	4.7196	2.1491	6.2103	5.5056	6.1682	1.0895	1.0892	1.0901
H7	1.0856	2.0709	2.1890	3.4923	2.8401	4.4194		2.3297	3.0816	3.7811	2.5096	4.0915	3.8255	3.2220	2.6450	5.4186	4.3566	4.5994
H8	2.0709	1.0856	3.4923	2.1890	4.4194	2.8401	2.3297		3.7811	3.0816	4.0915	2.5096	5.4186	4.3566	4.5994	3.8255	3.2220	2.6450
H9	2.1450	2.7116	1.0888	2.7807	2.1578	3.7940	3.0816	3.7811		2.0667	1.7477	3.5448	2.5047	2.5104	3.0678	4.3483	3.6362	4.6367
H10	2.7116	2.1450	2.7807	1.0888	3.7940	2.1578	3.7811	3.0816	2.0667		3.5448	1.7477	4.3483	3.6362	4.6367	2.5047	2.5104	3.0678
H11	2.1211	3.2396	1.0933	3.9259	2.1491	4.7196	2.5096	4.0915	1.7477	3.5448		4.8065	2.4761	3.0608	2.5157	5.4930	4.2908	5.3677
H12	3.2396	2.1211	3.9259	1.0933	4.7196	2.1491	4.0915	2.5096	3.5448	1.7477	4.8065		5.4930	4.2908	5.3677	2.4761	3.0608	2.5157
H13	3.4610	4.5166	2.1771	4.9874	1.0895	6.2103	3.8255	5.4186	2.5047	4.3483	2.4761	5.4930		1.7654	1.7619	6.7881	6.0940	6.9498
H14	2.7984	3.5675	2.1725	4.0649	1.0892	5.5056	3.2220	4.3566	2.5104	3.6362	3.0608	4.2908	1.7654		1.7595	6.0940	5.6834	6.1132
H15	2.7572	3.9617	2.1748	4.9084	1.0901	6.1682	2.6450	4.5994	3.0678	4.6367	2.5157	5.3677	1.7619	1.7595		6.9498	6.1132	6.6667
H16	4.5166	3.4610	4.9874	2.1771	6.2103	1.0895	5.4186	3.8255	4.3483	2.5047	5.4930	2.4761	6.7881	6.0940	6.9498		1.7654	1.7619
H17	3.5675	2.7984	4.0649	2.1725	5.5056	1.0892	4.3566	3.2220	3.6362	2.5104	4.2908	3.0608	6.0940	5.6834	6.1132	1.7654		1.7595
H18	3.9617	2.7572	4.9084	2.1748	6.1682	1.0901	4.5994	2.6450	4.6367	3.0678	5.3677	2.5157	6.9498	6.1132	6.6667	1.7619	1.7595

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	127.932	C1	C2	H8	117.266
C1	C3	C5	112.091	C1	C3	H9	110.952
C1	C3	H11	108.781	C2	C1	C3	127.932
C2	C1	H7	117.266	C2	C4	C6	112.091
C2	C4	H10	110.952	C2	C4	H12	108.781
C3	C1	H7	114.793	C3	C5	H13	111.160
C3	C5	H14	110.806	C3	C5	H15	110.940
C4	C2	H8	114.793	C4	C6	H16	111.160
C4	C6	H17	110.806	C4	C6	H18	110.940
C5	C3	H9	109.667	C5	C3	H11	108.724
C6	C4	H10	109.667	C6	C4	H12	108.724
H9	C3	H11	106.437	H10	C4	H12	106.437
H13	C5	H14	108.244	H13	C5	H15	107.876
H14	C5	H15	107.678	H16	C6	H17	108.244
H16	C6	H18	107.876	H17	C6	H18	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.177
4	C	-0.177
5	C	-0.320
6	C	-0.320
7	H	0.119
8	H	0.119
9	H	0.101
10	H	0.101
11	H	0.107
12	H	0.107
13	H	0.106
14	H	0.107
15	H	0.101
16	H	0.106
17	H	0.107
18	H	0.101

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	-0.269	0.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.215	0.608	0.000
y	0.608	-39.087	0.000
z	0.000	0.000	-39.735

Traceless
	x	y	z
x	-2.804	0.608	0.000
y	0.608	1.888	0.000
z	0.000	0.000	0.915

Polar
3z²-r²	1.831
x²-y²	-3.128
xy	0.608
xz	0.000
yz	0.000

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

	x	y	z
x	9.180	-1.195	0.000
y	-1.195	13.959	0.000
z	0.000	0.000	9.744

<r²> (average value of r²) Å²

<r²>	256.157
(<r²>)^1/2	16.005

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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