CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-235.734326
Energy at 298.15K	-235.746673
HF Energy	-235.734326
Nuclear repulsion energy	232.418275

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3014	48.22
2	A	3148	2998	5.33
3	A	3141	2991	59.26
4	A	3121	2972	0.76
5	A	3073	2926	5.80
6	A	3062	2916	2.63
7	A	1757	1673	2.62
8	A	1523	1450	9.23
9	A	1506	1434	0.17
10	A	1503	1431	5.79
11	A	1414	1347	0.03
12	A	1351	1286	0.14
13	A	1301	1239	0.26
14	A	1270	1209	0.10
15	A	1095	1043	0.87
16	A	1075	1023	0.26
17	A	1030	980	0.15
18	A	1013	965	1.20
19	A	856	815	0.87
20	A	784	747	0.63
21	A	536	511	0.28
22	A	323	307	0.02
23	A	218	208	0.01
24	A	193	183	0.01
25	A	43	41	0.00
26	B	3149	2999	69.05
27	B	3142	2992	3.31
28	B	3139	2989	4.82
29	B	3111	2962	5.67
30	B	3070	2923	44.16
31	B	3062	2915	65.62
32	B	1515	1443	5.27
33	B	1503	1431	10.07
34	B	1493	1421	1.27
35	B	1440	1371	3.35
36	B	1415	1347	7.78
37	B	1333	1269	6.43
38	B	1290	1229	0.23
39	B	1180	1123	0.18
40	B	1098	1046	8.38
41	B	1055	1005	2.30
42	B	915	871	6.11
43	B	817	778	3.95
44	B	759	723	44.58
45	B	563	536	3.98
46	B	355	338	1.58
47	B	242	230	0.05
48	B	53	51	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36599.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 34849.8 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 M06-2X/6-31+G**

A	B	C
0.25114	0.05431	0.05142

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.668	0.920
C2	-0.006	-0.668	0.920
C3	-0.006	1.573	-0.282
C4	0.006	-1.573	-0.282
C5	-1.368	2.252	-0.471
C6	1.368	-2.252	-0.471
H7	-0.004	1.177	1.885
H8	0.004	-1.177	1.885
H9	0.261	1.018	-1.187
H10	-0.261	-1.018	-1.187
H11	0.765	2.342	-0.152
H12	-0.765	-2.342	-0.152
H13	-1.351	2.945	-1.317
H14	-2.146	1.504	-0.652
H15	-1.650	2.815	0.424
H16	1.351	-2.945	-1.317
H17	2.146	-1.504	-0.652
H18	1.650	-2.815	0.424

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3369	1.5045	2.5433	2.5157	3.5098	1.0906	2.0823	2.1513	2.7123	2.1281	3.2877	3.4685	2.7927	2.7558	4.4582	3.4311	3.8838
C2	1.3369		2.5433	1.5045	3.5098	2.5157	2.0823	1.0906	2.7123	2.1513	3.2877	2.1281	4.4582	3.4311	3.8838	3.4685	2.7927	2.7558
C3	1.5045	2.5433		3.1454	1.5337	4.0679	2.2029	3.5010	1.0942	2.7563	1.0968	3.9902	2.1832	2.1730	2.1784	4.8296	3.7724	4.7424
C4	2.5433	1.5045	3.1454		4.0679	1.5337	3.5010	2.2029	2.7563	1.0942	3.9902	1.0968	4.8296	3.7724	4.7424	2.1832	2.1730	2.1784
C5	2.5157	3.5098	1.5337	4.0679		5.2691	2.9268	4.3806	2.1645	3.5257	2.1582	4.6445	1.0939	1.0941	1.0947	5.9260	5.1461	5.9648
C6	3.5098	2.5157	4.0679	1.5337	5.2691		4.3806	2.9268	3.5257	2.1645	4.6445	2.1582	5.9260	5.1461	5.9648	1.0939	1.0941	1.0947
H7	1.0906	2.0823	2.2029	3.5010	2.9268	4.3806		2.3538	3.0876	3.7844	2.4699	4.1370	3.8980	3.3362	2.7433	5.3929	4.2717	4.5614
H8	2.0823	1.0906	3.5010	2.2029	4.3806	2.9268	2.3538		3.7844	3.0876	4.1370	2.4699	5.3929	4.2717	4.5614	3.8980	3.3362	2.7433
H9	2.1513	2.7123	1.0942	2.7563	2.1645	3.5257	3.0876	3.7844		2.1021	1.7547	3.6629	2.5158	2.5124	3.0779	4.1129	3.1940	4.3839
H10	2.7123	2.1513	2.7563	1.0942	3.5257	2.1645	3.7844	3.0876	2.1021		3.6629	1.7547	4.1129	3.1940	4.3839	2.5158	2.5124	3.0779
H11	2.1281	3.2877	1.0968	3.9902	2.1582	4.6445	2.4699	4.1370	1.7547	3.6629		4.9283	2.4897	3.0699	2.5270	5.4462	4.1173	5.2644
H12	3.2877	2.1281	3.9902	1.0968	4.6445	2.1582	4.1370	2.4699	3.6629	1.7547	4.9283		5.4462	4.1173	5.2644	2.4897	3.0699	2.5270
H13	3.4685	4.4582	2.1832	4.8296	1.0939	5.9260	3.8980	5.3929	2.5158	4.1129	2.4897	5.4462		1.7748	1.7711	6.4811	5.6981	6.7245
H14	2.7927	3.4311	2.1730	3.7724	1.0941	5.1461	3.3362	4.2717	2.5124	3.1940	3.0699	4.1173	1.7748		1.7671	5.6981	5.2407	5.8496
H15	2.7558	3.8838	2.1784	4.7424	1.0947	5.9648	2.7433	4.5614	3.0779	4.3839	2.5270	5.2644	1.7711	1.7671		6.7245	5.8496	6.5257
H16	4.4582	3.4685	4.8296	2.1832	5.9260	1.0939	5.3929	3.8980	4.1129	2.5158	5.4462	2.4897	6.4811	5.6981	6.7245		1.7748	1.7711
H17	3.4311	2.7927	3.7724	2.1730	5.1461	1.0941	4.2717	3.3362	3.1940	2.5124	4.1173	3.0699	5.6981	5.2407	5.8496	1.7748		1.7671
H18	3.8838	2.7558	4.7424	2.1784	5.9648	1.0947	4.5614	2.7433	4.3839	3.0779	5.2644	2.5270	6.7245	5.8496	6.5257	1.7711	1.7671

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	126.940	C1	C2	H8	117.784
C1	C3	C5	111.792	C1	C3	H9	110.769
C1	C3	H11	108.784	C2	C1	C3	126.940
C2	C1	H7	117.784	C2	C4	C6	111.792
C2	C4	H10	110.769	C2	C4	H12	108.784
C3	C1	H7	115.256	C3	C5	H13	111.276
C3	C5	H14	110.452	C3	C5	H15	110.845
C4	C2	H8	115.256	C4	C6	H16	111.276
C4	C6	H17	110.452	C4	C6	H18	110.845
C5	C3	H9	109.776	C5	C3	H11	109.132
C6	C4	H10	109.776	C6	C4	H12	109.132
H9	C3	H11	106.426	H10	C4	H12	106.426
H13	C5	H14	108.420	H13	C5	H15	108.050
H14	C5	H15	107.676	H16	C6	H17	108.420
H16	C6	H18	108.050	H17	C6	H18	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.116
2	C	-0.116
3	C	-0.276
4	C	-0.276
5	C	-0.524
6	C	-0.524
7	H	0.138
8	H	0.138
9	H	0.143
10	H	0.143
11	H	0.160
12	H	0.160
13	H	0.156
14	H	0.162
15	H	0.157
16	H	0.156
17	H	0.162
18	H	0.157

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	-0.283	0.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.585	0.349	0.000
y	0.349	-38.650	0.000
z	0.000	0.000	-39.788

Traceless
	x	y	z
x	-3.367	0.349	0.000
y	0.349	2.537	0.000
z	0.000	0.000	0.829

Polar
3z²-r²	1.658
x²-y²	-3.936
xy	0.349
xz	0.000
yz	0.000

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

	x	y	z
x	9.349	-1.058	0.000
y	-1.058	13.425	0.000
z	0.000	0.000	9.729

<r²> (average value of r²) Å²

<r²>	245.113
(<r²>)^1/2	15.656

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

using model chemistry: M06-2X/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: M06-2X/6-31+G**

States and conformations

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