CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.267191
Energy at 298.15K	-234.279906
HF Energy	-234.267191
Nuclear repulsion energy	231.445793

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2974	59.07
2	A	3242	2938	58.74
3	A	3219	2918	20.10
4	A	3207	2907	36.18
5	A	3157	2862	0.81
6	A	3149	2854	2.63
7	A	1866	1691	1.75
8	A	1628	1476	7.38
9	A	1613	1462	3.16
10	A	1609	1458	0.24
11	A	1532	1389	0.14
12	A	1471	1333	0.67
13	A	1408	1276	0.00
14	A	1379	1250	0.12
15	A	1189	1077	0.32
16	A	1159	1050	0.22
17	A	1130	1024	0.43
18	A	1069	969	0.76
19	A	893	809	0.53
20	A	836	758	0.70
21	A	556	504	0.15
22	A	325	294	0.00
23	A	223	202	0.01
24	A	215	195	0.03
25	A	54	49	0.01
26	B	3254	2949	23.51
27	B	3223	2922	66.24
28	B	3217	2916	43.14
29	B	3200	2901	5.08
30	B	3156	2861	79.75
31	B	3148	2853	65.97
32	B	1623	1471	2.83
33	B	1613	1462	6.87
34	B	1604	1454	1.91
35	B	1564	1417	1.71
36	B	1532	1389	3.26
37	B	1449	1314	17.63
38	B	1394	1263	0.05
39	B	1275	1156	0.02
40	B	1188	1077	10.80
41	B	1094	991	2.67
42	B	968	877	6.69
43	B	873	791	8.35
44	B	823	746	32.58
45	B	604	548	4.98
46	B	387	351	1.09
47	B	254	230	0.04
48	B	52	47	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38450.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34851.9 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 HF/Def2TZVPP

A	B	C
0.29654	0.04998	0.04770

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.659	0.841
C2	-0.002	-0.659	0.841
C3	-0.002	1.597	-0.334
C4	0.002	-1.597	-0.334
C5	-1.250	2.481	-0.365
C6	1.250	-2.481	-0.365
H7	0.001	1.149	1.801
H8	-0.001	-1.149	1.801
H9	0.082	1.057	-1.266
H10	-0.082	-1.057	-1.266
H11	0.875	2.235	-0.267
H12	-0.875	-2.235	-0.267
H13	-1.206	3.184	-1.189
H14	-2.146	1.882	-0.479
H15	-1.348	3.051	0.553
H16	1.206	-3.184	-1.189
H17	2.146	-1.882	-0.479
H18	1.348	-3.051	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3186	1.5033	2.5441	2.5186	3.5882	1.0781	2.0473	2.1455	2.7185	2.1144	3.2205	3.4576	2.8023	2.7614	4.5101	3.5772	3.9570
C2	1.3186		2.5441	1.5033	3.5882	2.5186	2.0473	1.0781	2.7185	2.1455	3.2205	2.1144	4.5101	3.5772	3.9570	3.4576	2.8023	2.7614
C3	1.5033	2.5441		3.1948	1.5296	4.2670	2.1820	3.4785	1.0811	2.8141	1.0865	3.9306	2.1675	2.1672	2.1700	5.0056	4.0919	4.9209
C4	2.5441	1.5033	3.1948		4.2670	1.5296	3.4785	2.1820	2.8141	1.0811	3.9306	1.0865	5.0056	4.0919	4.9209	2.1675	2.1672	2.1700
C5	2.5186	3.5882	1.5296	4.2670		5.5572	2.8347	4.4082	2.1485	3.8335	2.1420	4.7318	1.0839	1.0835	1.0844	6.2300	5.5307	6.1805
C6	3.5882	2.5186	4.2670	1.5296	5.5572		4.4082	2.8347	3.8335	2.1485	4.7318	2.1420	6.2300	5.5307	6.1805	1.0839	1.0835	1.0844
H7	1.0781	2.0473	2.1820	3.4785	2.8347	4.4082		2.2971	3.0701	3.7789	2.4947	4.0610	3.8135	3.2168	2.6451	5.4008	4.3577	4.5835
H8	2.0473	1.0781	3.4785	2.1820	4.4082	2.8347	2.2971		3.7789	3.0701	4.0610	2.4947	5.4008	4.3577	4.5835	3.8135	3.2168	2.6451
H9	2.1455	2.7185	1.0811	2.8141	2.1485	3.8335	3.0701	3.7789		2.1194	1.7365	3.5699	2.4882	2.5024	3.0542	4.3881	3.6766	4.6671
H10	2.7185	2.1455	2.8141	1.0811	3.8335	2.1485	3.7789	3.0701	2.1194		3.5699	1.7365	4.3881	3.6766	4.6671	2.4882	2.5024	3.0542
H11	2.1144	3.2205	1.0865	3.9306	2.1420	4.7318	2.4947	4.0610	1.7365	3.5699		4.7996	2.4663	3.0488	2.5061	5.5066	4.3136	5.3693
H12	3.2205	2.1144	3.9306	1.0865	4.7318	2.1420	4.0610	2.4947	3.5699	1.7365	4.7996		5.5066	4.3136	5.3693	2.4663	3.0488	2.5061
H13	3.4576	4.5101	2.1675	5.0056	1.0839	6.2300	3.8135	5.4008	2.4882	4.3881	2.4663	5.5066		1.7557	1.7524	6.8101	6.1162	6.9593
H14	2.8023	3.5772	2.1672	4.0919	1.0835	5.5307	3.2168	4.3577	2.5024	3.6766	3.0488	4.3136	1.7557		1.7513	6.1162	5.7087	6.1324
H15	2.7614	3.9570	2.1700	4.9209	1.0844	6.1805	2.6451	4.5835	3.0542	4.6671	2.5061	5.3693	1.7524	1.7513		6.9593	6.1324	6.6705
H16	4.5101	3.4576	5.0056	2.1675	6.2300	1.0839	5.4008	3.8135	4.3881	2.4882	5.5066	2.4663	6.8101	6.1162	6.9593		1.7557	1.7524
H17	3.5772	2.8023	4.0919	2.1672	5.5307	1.0835	4.3577	3.2168	3.6766	2.5024	4.3136	3.0488	6.1162	5.7087	6.1324	1.7557		1.7513
H18	3.9570	2.7614	4.9209	2.1700	6.1805	1.0844	4.5835	2.6451	4.6671	3.0542	5.3693	2.5061	6.9593	6.1324	6.6705	1.7524	1.7513

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	128.611	C1	C2	H8	116.988
C1	C3	C5	112.281	C1	C3	H9	111.185
C1	C3	H11	108.387	C2	C1	C3	128.611
C2	C1	H7	116.988	C2	C4	C6	112.281
C2	C4	H10	111.185	C2	C4	H12	108.387
C3	C1	H7	114.398	C3	C5	H13	110.908
C3	C5	H14	110.906	C3	C5	H15	111.078
C4	C2	H8	114.398	C4	C6	H16	110.908
C4	C6	H17	110.906	C4	C6	H18	111.078
C5	C3	H9	109.565	C5	C3	H11	108.742
C6	C4	H10	109.565	C6	C4	H12	108.742
H9	C3	H11	106.477	H10	C4	H12	106.477
H13	C5	H14	108.201	H13	C5	H15	107.844
H14	C5	H15	107.769	H16	C6	H17	108.201
H16	C6	H18	107.844	H17	C6	H18	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.122
2	C	-0.122
3	C	-0.011
4	C	-0.011
5	C	-0.168
6	C	-0.168
7	H	0.063
8	H	0.063
9	H	0.036
10	H	0.036
11	H	0.042
12	H	0.042
13	H	0.057
14	H	0.054
15	H	0.048
16	H	0.057
17	H	0.054
18	H	0.048

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	-0.302	0.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.295	0.632	0.000
y	0.632	-38.898	0.000
z	0.000	0.000	-39.532

Traceless
	x	y	z
x	-3.081	0.632	0.000
y	0.632	2.016	0.000
z	0.000	0.000	1.065

Polar
3z²-r²	2.130
x²-y²	-3.397
xy	0.632
xz	0.000
yz	0.000

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

	x	y	z
x	9.028	-1.036	0.000
y	-1.036	13.620	0.000
z	0.000	0.000	9.341

<r²> (average value of r²) Å²

<r²>	257.756
(<r²>)^1/2	16.055

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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