CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.587582
Energy at 298.15K	-235.599688
HF Energy	-235.587582
Nuclear repulsion energy	229.425415

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3048	52.52
2	A	3050	3029	10.04
3	A	3039	3018	11.20
4	A	3033	3013	33.67
5	A	3026	3005	49.39
6	A	2999	2978	16.80
7	A	2996	2976	16.64
8	A	2979	2958	9.17
9	A	2961	2940	38.43
10	A	2954	2934	19.79
11	A	2954	2933	28.68
12	A	2929	2909	19.75
13	A	1676	1665	3.10
14	A	1457	1447	6.84
15	A	1448	1438	7.55
16	A	1442	1432	4.95
17	A	1439	1429	0.95
18	A	1429	1419	5.70
19	A	1426	1416	0.23
20	A	1388	1378	12.34
21	A	1359	1350	2.22
22	A	1351	1342	3.64
23	A	1323	1314	0.65
24	A	1280	1272	0.04
25	A	1257	1249	1.17
26	A	1247	1238	1.86
27	A	1212	1203	0.23
28	A	1135	1127	0.56
29	A	1078	1070	0.83
30	A	1034	1027	3.97
31	A	1029	1021	1.14
32	A	1020	1013	1.11
33	A	979	972	8.08
34	A	971	965	0.83
35	A	899	893	4.83
36	A	874	868	6.69
37	A	846	840	3.62
38	A	726	721	2.23
39	A	691	686	31.38
40	A	556	552	7.80
41	A	460	456	0.99
42	A	354	352	0.01
43	A	279	277	0.04
44	A	238	236	0.01
45	A	195	194	0.05
46	A	135	134	0.31
47	A	92	92	0.03
48	A	55	55	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35183.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34940.6 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 PBEPBE/cc-pVTZ

A	B	C
0.28362	0.04930	0.04542

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.491	0.941	-0.080
C2	2.002	-0.475	-0.136
C3	0.771	-0.929	0.140
C4	-0.435	-0.136	0.550
C5	-1.597	-0.255	-0.451
C6	-2.846	0.507	-0.008
H7	1.707	1.654	0.206
H8	3.317	1.042	0.642
H9	2.894	1.256	-1.056
H10	2.754	-1.213	-0.434
H11	0.601	-2.007	0.042
H12	-0.182	0.926	0.688
H13	-0.788	-0.497	1.533
H14	-1.260	0.114	-1.433
H15	-1.842	-1.320	-0.595
H16	-3.660	0.406	-0.740
H17	-3.218	0.135	0.958
H18	-2.636	1.580	0.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4989	2.5505	3.1806	4.2755	5.3551	1.0969	1.1019	1.1018	2.1991	3.5045	2.7812	3.9270	4.0726	4.9140	6.2093	5.8582	5.1701
C2	1.4989		1.3414	2.5546	3.6200	4.9487	2.1760	2.1530	2.1530	1.0950	2.0846	2.7231	3.2517	3.5599	3.9624	5.7624	5.3686	5.0795
C3	2.5505	1.3414		1.5005	2.5322	3.8947	2.7484	3.2593	3.2729	2.0840	1.0959	2.1569	2.1350	2.7726	2.7417	4.7108	4.2087	4.2317
C4	3.1806	2.5546	1.5005		1.5389	2.5574	2.8125	3.9338	3.9494	3.5069	2.1984	1.1005	1.1054	2.1628	2.1661	3.5158	2.8260	2.8258
C5	4.2755	3.6200	2.5322	1.5389		1.5286	3.8723	5.1990	4.7769	4.4557	2.8541	2.1671	2.1569	1.1016	1.1025	2.1855	2.1830	2.1825
C6	5.3551	4.9487	3.8947	2.5574	1.5286		4.7007	6.2208	5.8830	5.8741	4.2668	2.7854	2.7607	2.1682	2.1661	1.0990	1.1004	1.1003
H7	1.0969	2.1760	2.7484	2.8125	3.8723	4.7007		1.7765	1.7774	3.1184	3.8283	2.0814	3.5518	3.7236	4.6990	5.5911	5.2090	4.3452
H8	1.1019	2.1530	3.2593	3.9338	5.1990	6.2208	1.7765		1.7625	2.5614	4.1280	3.5017	4.4742	5.1109	5.8072	7.1413	6.6057	6.0013
H9	1.1018	2.1530	3.2729	3.9494	4.7769	5.8830	1.7774	1.7625		2.5498	4.1368	3.5517	4.8305	4.3249	5.4106	6.6166	6.5324	5.6613
H10	2.1991	1.0950	2.0840	3.5069	4.4557	5.8741	3.1184	2.5614	2.5498		2.3442	3.8024	4.1145	4.3444	4.5998	6.6227	6.2787	6.0956
H11	3.5045	2.0846	1.0959	2.1984	2.8541	4.2668	3.8283	4.1280	4.1368	2.3442		3.1044	2.5362	3.1841	2.6157	4.9591	4.4733	4.8326
H12	2.7812	2.7231	2.1569	1.1005	2.1671	2.7854	2.0814	3.5017	3.5517	3.8024	3.1044		1.7627	2.5148	3.0735	3.7956	3.1490	2.6046
H13	3.9270	3.2517	2.1350	1.1054	2.1569	2.7607	3.5518	4.4742	4.8305	4.1145	2.5362	1.7627		3.0654	2.5130	3.7727	2.5759	3.1235
H14	4.0726	3.5599	2.7726	2.1628	1.1016	2.1682	3.7236	5.1109	4.3249	4.3444	3.1841	2.5148	3.0654		1.7600	2.5152	3.0908	2.5355
H15	4.9140	3.9624	2.7417	2.1661	1.1025	2.1661	4.6990	5.8072	5.4106	4.5998	2.6157	3.0735	2.5130	1.7600		2.5120	2.5343	3.0892
H16	6.2093	5.7624	4.7108	3.5158	2.1855	1.0990	5.5911	7.1413	6.6166	6.6227	4.9591	3.7956	3.7727	2.5152	2.5120		1.7756	1.7749
H17	5.8582	5.3686	4.2087	2.8260	2.1830	1.1004	5.2090	6.6057	6.5324	6.2787	4.4733	3.1490	2.5759	3.0908	2.5343	1.7756		1.7740
H18	5.1701	5.0795	4.2317	2.8258	2.1825	1.1003	4.3452	6.0013	5.6613	6.0956	4.8326	2.6046	3.1235	2.5355	3.0892	1.7749	1.7740

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.696	C1	C2	H10	115.056
C2	C1	H7	113.002	C2	C1	H8	110.826
C2	C1	H9	110.835	C2	C3	C4	127.939
C2	C3	H11	117.234	C3	C2	H10	117.247
C3	C4	C5	112.837	C3	C4	H12	111.113
C3	C4	H13	109.093	C4	C3	H11	114.818
C4	C5	C6	112.959	C4	C5	H14	108.854
C4	C5	H15	109.064	C5	C4	H12	109.251
C5	C4	H13	108.193	C5	C6	H16	111.509
C5	C6	H17	111.225	C5	C6	H18	111.194
C6	C5	H14	109.977	C6	C5	H15	109.766
H7	C1	H8	107.785	H7	C1	H9	107.878
H8	C1	H9	106.217	H12	C4	H13	106.089
H14	C5	H16	94.009	H16	C6	H17	107.666
H16	C6	H18	107.619	H17	C6	H18	107.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.277
2	C	-0.113
3	C	-0.131
4	C	-0.118
5	C	-0.136
6	C	-0.294
7	H	0.092
8	H	0.102
9	H	0.101
10	H	0.094
11	H	0.086
12	H	0.073
13	H	0.083
14	H	0.085
15	H	0.079
16	H	0.096
17	H	0.089
18	H	0.089

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.056	0.232	-0.021	0.240
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.358	0.916	-0.533
y	0.916	-39.721	-0.036
z	-0.533	-0.036	-41.462

Traceless
	x	y	z
x	1.234	0.916	-0.533
y	0.916	0.689	-0.036
z	-0.533	-0.036	-1.923

Polar
3z²-r²	-3.846
x²-y²	0.363
xy	0.916
xz	-0.533
yz	-0.036

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

	x	y	z
x	14.877	0.605	-0.564
y	0.605	10.566	0.061
z	-0.564	0.061	9.043

<r²> (average value of r²) Å²

<r²>	263.675
(<r²>)^1/2	16.238

	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-2-ene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)