CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.511307
Energy at 298.15K	-235.523416
HF Energy	-235.511307
Nuclear repulsion energy	228.362968

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3062	51.61
2	A	3064	3046	8.75
3	A	3050	3033	30.32
4	A	3049	3032	9.66
5	A	3040	3023	42.48
6	A	3012	2994	16.25
7	A	3007	2990	23.15
8	A	2988	2970	6.58
9	A	2963	2946	33.39
10	A	2957	2940	26.83
11	A	2956	2939	31.97
12	A	2934	2916	22.50
13	A	1692	1682	2.95
14	A	1431	1423	4.32
15	A	1421	1412	6.86
16	A	1416	1408	2.16
17	A	1413	1405	2.31
18	A	1403	1395	1.39
19	A	1401	1392	4.49
20	A	1375	1367	12.07
21	A	1348	1340	1.42
22	A	1335	1327	2.77
23	A	1316	1308	0.33
24	A	1271	1263	0.04
25	A	1247	1240	1.69
26	A	1233	1226	5.81
27	A	1200	1193	0.12
28	A	1129	1122	0.37
29	A	1076	1070	0.85
30	A	1046	1040	2.03
31	A	1024	1018	2.90
32	A	1007	1001	0.42
33	A	983	977	7.48
34	A	966	960	0.30
35	A	905	900	5.21
36	A	877	871	6.12
37	A	843	838	3.38
38	A	732	728	2.12
39	A	694	690	26.40
40	A	556	553	8.41
41	A	458	456	0.88
42	A	355	353	0.03
43	A	278	276	0.05
44	A	246	245	0.00
45	A	196	195	0.10
46	A	140	140	0.36
47	A	94	94	0.02
48	A	55	55	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35129.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34926.0 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-pVDZ

A	B	C
0.28155	0.04891	0.04504

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.502	0.942	-0.082
C2	2.012	-0.476	-0.135
C3	0.771	-0.931	0.141
C4	-0.437	-0.132	0.548
C5	-1.607	-0.262	-0.447
C6	-2.854	0.512	-0.011
H7	1.713	1.664	0.203
H8	3.336	1.048	0.646
H9	2.913	1.258	-1.066
H10	2.769	-1.225	-0.430
H11	0.599	-2.019	0.045
H12	-0.181	0.941	0.676
H13	-0.788	-0.485	1.546
H14	-1.270	0.091	-1.446
H15	-1.859	-1.338	-0.575
H16	-3.680	0.401	-0.742
H17	-3.227	0.156	0.973
H18	-2.641	1.597	0.091

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5017	2.5608	3.1924	4.2977	5.3735	1.1069	1.1119	1.1117	2.2109	3.5225	2.7879	3.9385	4.1007	4.9457	6.2405	5.8781	5.1870
C2	1.5017		1.3505	2.5657	3.6388	4.9663	2.1876	2.1646	2.1646	1.1047	2.0998	2.7336	3.2659	3.5792	3.9895	5.7906	5.3917	5.0982
C3	2.5608	1.3505		1.5043	2.5397	3.9042	2.7621	3.2787	3.2923	2.0988	1.1055	2.1669	2.1455	2.7804	2.7554	4.7291	4.2255	4.2462
C4	3.1924	2.5657	1.5043		1.5413	2.5625	2.8233	3.9544	3.9698	3.5255	2.2107	1.1106	1.1153	2.1726	2.1762	3.5302	2.8365	2.8376
C5	4.2977	3.6388	2.5397	1.5413		1.5303	3.8932	5.2291	4.8087	4.4810	2.8636	2.1775	2.1666	1.1120	1.1130	2.1958	2.1938	2.1934
C6	5.3735	4.9663	3.9042	2.5625	1.5303		4.7148	6.2473	5.9094	5.8995	4.2815	2.7928	2.7722	2.1784	2.1753	1.1087	1.1106	1.1104
H7	1.1069	2.1876	2.7621	2.8233	3.8932	4.7148		1.7917	1.7926	3.1404	3.8516	2.0818	3.5605	3.7544	4.7305	5.6187	5.2222	4.3555
H8	1.1119	2.1646	3.2787	3.9544	5.2291	6.2473	1.7917		1.7758	2.5773	4.1540	3.5183	4.4903	5.1486	5.8451	7.1807	6.6311	6.0270
H9	1.1117	2.1646	3.2923	3.9698	4.8087	5.9094	1.7926	1.7758		2.5671	4.1628	3.5641	4.8533	4.3593	5.4541	6.6557	6.5624	5.6825
H10	2.2109	1.1047	2.0988	3.5255	4.4810	5.8995	3.1404	2.5773	2.5671		2.3591	3.8226	4.1358	4.3677	4.6311	6.6578	6.3106	6.1232
H11	3.5225	2.0998	1.1055	2.2107	2.8636	4.2815	3.8516	4.1540	4.1628	2.3591		3.1252	2.5557	3.1893	2.6247	4.9788	4.4978	4.8552
H12	2.7879	2.7336	2.1669	1.1106	2.1775	2.7928	2.0818	3.5183	3.5641	3.8226	3.1252		1.7771	2.5322	3.0941	3.8136	3.1596	2.6119
H13	3.9385	3.2659	2.1455	1.1153	2.1666	2.7722	3.5605	4.4903	4.8533	4.1358	2.5557	1.7771		3.0853	2.5250	3.7927	2.5861	3.1433
H14	4.1007	3.5792	2.7804	2.1726	1.1120	2.1784	3.7544	5.1486	4.3593	4.3677	3.1893	2.5322	3.0853		1.7742	2.5296	3.1120	2.5516
H15	4.9457	3.9895	2.7554	2.1762	1.1130	2.1753	4.7305	5.8451	5.4541	4.6311	2.6247	3.0941	2.5250	1.7742		2.5242	2.5497	3.1098
H16	6.2405	5.7906	4.7291	3.5302	2.1958	1.1087	5.6187	7.1807	6.6557	6.6578	4.9788	3.8136	3.7927	2.5296	2.5242		1.7905	1.7899
H17	5.8781	5.3917	4.2255	2.8365	2.1938	1.1106	5.2222	6.6311	6.5624	6.3106	4.4978	3.1596	2.5861	3.1120	2.5497	1.7905		1.7879
H18	5.1870	5.0982	4.2462	2.8376	2.1934	1.1104	4.3555	6.0270	5.6825	6.1232	4.8552	2.6119	3.1433	2.5516	3.1098	1.7899	1.7879

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	127.672	C1	C2	H10	115.192
C2	C1	H7	113.112	C2	C1	H8	110.949
C2	C1	H9	110.958	C2	C3	C4	127.898
C2	C3	H11	117.165	C3	C2	H10	117.135
C3	C4	C5	112.994	C3	C4	H12	111.028
C3	C4	H13	109.064	C4	C3	H11	114.927
C4	C5	C6	113.075	C4	C5	H14	108.860
C4	C5	H15	109.078	C5	C4	H12	109.313
C5	C4	H13	108.217	C5	C6	H16	111.627
C5	C6	H17	111.352	C5	C6	H18	111.330
C6	C5	H14	110.049	C6	C5	H15	109.751
H7	C1	H8	107.702	H7	C1	H9	107.796
H8	C1	H9	105.996	H12	C4	H13	105.943
H14	C5	H16	93.996	H16	C6	H17	107.565
H16	C6	H18	107.526	H17	C6	H18	107.218

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.020
2	C	-0.089
3	C	-0.046
4	C	0.006
5	C	-0.077
6	C	-0.050
7	H	0.031
8	H	0.047
9	H	0.046
10	H	-0.011
11	H	-0.015
12	H	0.013
13	H	0.030
14	H	0.026
15	H	0.022
16	H	0.028
17	H	0.030
18	H	0.030

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

	x	y	z	Total
	-0.040	0.248	-0.013	0.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.791	0.878	-0.543
y	0.878	-39.390	0.001
z	-0.543	0.001	-41.041

Traceless
	x	y	z
x	1.424	0.878	-0.543
y	0.878	0.526	0.001
z	-0.543	0.001	-1.950

Polar
3z²-r²	-3.901
x²-y²	0.599
xy	0.878
xz	-0.543
yz	0.001

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

	x	y	z
x	14.019	0.658	-0.664
y	0.658	9.902	0.075
z	-0.664	0.075	8.092

<r²> (average value of r²) Å²

<r²>	265.448
(<r²>)^1/2	16.293

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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