CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.814148
Energy at 298.15K	-235.826487
HF Energy	-235.814148
Nuclear repulsion energy	230.682224

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3022	51.43
2	A	3150	2998	0.13
3	A	3145	2993	74.69
4	A	3119	2969	2.64
5	A	3063	2915	0.39
6	A	3052	2905	7.66
7	A	1750	1666	2.68
8	A	1514	1441	14.14
9	A	1505	1433	3.83
10	A	1496	1424	0.36
11	A	1418	1349	0.20
12	A	1351	1286	0.26
13	A	1311	1248	0.13
14	A	1279	1218	0.24
15	A	1097	1044	0.69
16	A	1078	1026	1.43
17	A	1036	986	0.17
18	A	1012	963	1.16
19	A	859	818	1.40
20	A	784	746	0.85
21	A	517	492	0.23
22	A	305	290	0.00
23	A	206	196	0.00
24	A	198	188	0.04
25	A	60	57	0.01
26	B	3152	3000	41.59
27	B	3149	2997	37.14
28	B	3142	2991	0.82
29	B	3110	2960	4.90
30	B	3062	2915	78.27
31	B	3050	2903	43.96
32	B	1513	1440	4.10
33	B	1505	1433	12.12
34	B	1488	1416	1.52
35	B	1447	1377	4.62
36	B	1417	1349	6.79
37	B	1331	1267	8.71
38	B	1289	1227	0.23
39	B	1184	1127	0.11
40	B	1101	1048	8.02
41	B	1054	1004	3.63
42	B	921	877	8.87
43	B	816	777	6.58
44	B	758	721	41.45
45	B	568	540	6.30
46	B	359	342	1.22
47	B	238	227	0.06
48	B	52	50	0.17

Unscaled Zero Point Vibrational Energy (zpe) 36591.4 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34827.7 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 mPW1PW91/6-31+G**

A	B	C
0.29402	0.04993	0.04760

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.669	0.843
C2	-0.004	-0.669	0.843
C3	-0.004	1.595	-0.337
C4	0.004	-1.595	-0.337
C5	-1.242	2.495	-0.363
C6	1.242	-2.495	-0.363
H7	0.001	1.167	1.812
H8	-0.001	-1.167	1.812
H9	0.063	1.035	-1.274
H10	-0.063	-1.035	-1.274
H11	0.892	2.229	-0.294
H12	-0.892	-2.229	-0.294
H13	-1.203	3.197	-1.201
H14	-2.155	1.902	-0.458
H15	-1.323	3.080	0.558
H16	1.203	-3.197	-1.201
H17	2.155	-1.902	-0.458
H18	1.323	-3.080	0.558

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3386	1.4996	2.5532	2.5179	3.6056	1.0902	2.0768	2.1486	2.7181	2.1238	3.2390	3.4671	2.8059	2.7669	4.5344	3.5958	3.9852
C2	1.3386		2.5532	1.4996	3.6056	2.5179	2.0768	1.0902	2.7181	2.1486	3.2390	2.1238	4.5344	3.5958	3.9852	3.4671	2.8059	2.7669
C3	1.4996	2.5532		3.1900	1.5311	4.2759	2.1918	3.5000	1.0934	2.7924	1.0980	3.9256	2.1793	2.1765	2.1793	5.0164	4.1113	4.9420
C4	2.5532	1.4996	3.1900		4.2759	1.5311	3.5000	2.1918	2.7924	1.0934	3.9256	1.0980	5.0164	4.1113	4.9420	2.1793	2.1765	2.1793
C5	2.5179	3.6056	1.5311	4.2759		5.5747	2.8358	4.4368	2.1603	3.8317	2.1515	4.7374	1.0937	1.0934	1.0944	6.2514	5.5573	6.2063
C6	3.6056	2.5179	4.2759	1.5311	5.5747		4.4368	2.8358	3.8317	2.1603	4.7374	2.1515	6.2514	5.5573	6.2063	1.0937	1.0934	1.0944
H7	1.0902	2.0768	2.1918	3.5000	2.8358	4.4368		2.3342	3.0898	3.7919	2.5210	4.0944	3.8275	3.2167	2.6435	5.4377	4.3833	4.6220
H8	2.0768	1.0902	3.5000	2.1918	4.4368	2.8358	2.3342		3.7919	3.0898	4.0944	2.5210	5.4377	4.3833	4.6220	3.8275	3.2167	2.6435
H9	2.1486	2.7181	1.0934	2.7924	2.1603	3.8317	3.0898	3.7919		2.0737	1.7527	3.5389	2.5065	2.5176	3.0763	4.3831	3.6965	4.6777
H10	2.7181	2.1486	2.7924	1.0934	3.8317	2.1603	3.7919	3.0898	2.0737		3.5389	1.7527	4.3831	3.6965	4.6777	2.5065	2.5176	3.0763
H11	2.1238	3.2390	1.0980	3.9256	2.1515	4.7374	2.5210	4.0944	1.7527	3.5389		4.8009	2.4794	3.0689	2.5214	5.5097	4.3223	5.3943
H12	3.2390	2.1238	3.9256	1.0980	4.7374	2.1515	4.0944	2.5210	3.5389	1.7527	4.8009		5.5097	4.3223	5.3943	2.4794	3.0689	2.5214
H13	3.4671	4.5344	2.1793	5.0164	1.0937	6.2514	3.8275	5.4377	2.5065	4.3831	2.4794	5.5097		1.7711	1.7672	6.8313	6.1499	6.9915
H14	2.8059	3.5958	2.1765	4.1113	1.0934	5.5573	3.2167	4.3833	2.5176	3.6965	3.0689	4.3223	1.7711		1.7652	6.1499	5.7484	6.1607
H15	2.7669	3.9852	2.1793	4.9420	1.0944	6.2063	2.6435	4.6220	3.0763	4.6777	2.5214	5.3943	1.7672	1.7652		6.9915	6.1607	6.7053
H16	4.5344	3.4671	5.0164	2.1793	6.2514	1.0937	5.4377	3.8275	4.3831	2.5065	5.5097	2.4794	6.8313	6.1499	6.9915		1.7711	1.7672
H17	3.5958	2.8059	4.1113	2.1765	5.5573	1.0934	4.3833	3.2167	3.6965	2.5176	4.3223	3.0689	6.1499	5.7484	6.1607	1.7711		1.7652
H18	3.9852	2.7669	4.9420	2.1793	6.2063	1.0944	4.6220	2.6435	4.6777	3.0763	5.3943	2.5214	6.9915	6.1607	6.7053	1.7672	1.7652

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	128.116	C1	C2	H8	117.169
C1	C3	C5	112.360	C1	C3	H9	110.943
C1	C3	H11	108.711	C2	C1	C3	128.116
C2	C1	H7	117.169	C2	C4	C6	112.360
C2	C4	H10	110.943	C2	C4	H12	108.711
C3	C1	H7	114.708	C3	C5	H13	111.160
C3	C5	H14	110.950	C3	C5	H15	111.117
C4	C2	H8	114.708	C4	C6	H16	111.160
C4	C6	H17	110.950	C4	C6	H18	111.117
C5	C3	H9	109.666	C5	C3	H11	108.721
C6	C4	H10	109.666	C6	C4	H12	108.721
H9	C3	H11	106.224	H10	C4	H12	106.224
H13	C5	H14	108.146	H13	C5	H15	107.739
H14	C5	H15	107.575	H16	C6	H17	108.146
H16	C6	H18	107.739	H17	C6	H18	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	C	-0.185
4	C	-0.185
5	C	-0.630
6	C	-0.630
7	H	0.143
8	H	0.143
9	H	0.146
10	H	0.146
11	H	0.170
12	H	0.170
13	H	0.165
14	H	0.172
15	H	0.166
16	H	0.165
17	H	0.172
18	H	0.166

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	-0.310	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.975	0.508	0.000
y	0.508	-38.419	0.000
z	0.000	0.000	-39.297

Traceless
	x	y	z
x	-3.117	0.508	0.000
y	0.508	2.217	0.000
z	0.000	0.000	0.900

Polar
3z²-r²	1.801
x²-y²	-3.556
xy	0.508
xz	0.000
yz	0.000

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

	x	y	z
x	9.202	-1.089	0.000
y	-1.089	13.966	0.000
z	0.000	0.000	9.606

<r²> (average value of r²) Å²

<r²>	258.167
(<r²>)^1/2	16.068

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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