CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁

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

	hartrees
Energy at 0K	-689.373798
Energy at 298.15K	-689.378950
HF Energy	-689.373798
Nuclear repulsion energy	316.186300

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 SVWN/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3102	1.71
2	A₁	3141	3094	5.07
3	A₁	3122	3076	0.22
4	A₁	1625	1601	31.99
5	A₁	1471	1449	53.42
6	A₁	1154	1137	0.60
7	A₁	1099	1083	43.18
8	A₁	1035	1020	8.53
9	A₁	983	968	11.54
10	A₁	705	695	23.73
11	A₁	416	410	3.32
12	A₂	937	923	0.00
13	A₂	806	794	0.00
14	A₂	404	398	0.00
15	B₁	961	946	0.10
16	B₁	878	865	2.35
17	B₁	727	716	59.62
18	B₁	680	670	30.86
19	B₁	467	460	11.81
20	B₁	184	181	0.27
21	B₂	3146	3099	1.83
22	B₂	3129	3083	4.67
23	B₂	1627	1602	2.54
24	B₂	1444	1422	5.75
25	B₂	1413	1392	0.00
26	B₂	1271	1252	0.05
27	B₂	1139	1122	0.01
28	B₂	1073	1057	8.54
29	B₂	605	596	0.30
30	B₂	293	289	0.06
1	A₁	3150	3103	2.04
2	A₁	3141	3094	4.69
3	A₁	3123	3076	0.25
4	A₁	1625	1601	32.04
5	A₁	1471	1449	53.37
6	A₁	1154	1137	0.60
7	A₁	1100	1083	43.18
8	A₁	1035	1020	8.53
9	A₁	983	968	11.53
10	A₁	705	695	23.72
11	A₁	416	410	3.31
12	A₂	937	923	0.00
13	A₂	806	794	0.00
14	A₂	404	398	0.00
15	B₁	960	946	0.10
16	B₁	878	865	2.38
17	B₁	727	716	59.39
18	B₁	680	670	31.03
19	B₁	467	460	11.82
20	B₁	184	181	0.28
21	B₂	3146	3099	1.99
22	B₂	3130	3083	4.52
23	B₂	1626	1602	2.54
24	B₂	1444	1422	5.74
25	B₂	1413	1392	0.01
26	B₂	1271	1252	0.05
27	B₂	1139	1122	0.02
28	B₂	1073	1057	8.54
29	B₂	605	596	0.30
30	B₂	293	289	0.06

Unscaled Zero Point Vibrational Energy (zpe) 39083.5 cm^-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 38501.1 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 SVWN/6-31+G**

A	B	C
0.19020	0.05276	0.04130

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
Cl1	0.000	2.242
C2	0.000	0.510
C3	1.211	-0.172
C4	-1.211	-0.172
C5	1.203	-1.563
C6	-1.203	-1.563
C7	0.000	-2.261
H8	2.151	0.390
H9	-2.151	0.390
H10	2.155	-2.105
H11	-2.155	-2.105
H12	0.000	-3.356
Cl1	0.000	2.239
C2	0.000	0.517
C3	1.209	-0.172
C4	-1.209	-0.172
C5	1.202	-1.562
C6	-1.202	-1.562
C7	0.000	-2.261
H8	2.151	0.386
H9	-2.151	0.386
H10	2.154	-2.104
H11	-2.154	-2.104
H12	0.000	-3.357

Atom - Atom Distances (Å)

	Cl1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	Cl13	C14	C15	C16	C17	C18	C19	H20	H21	H22	H23	H24
Cl1		1.7323	2.7009	2.7009	3.9903	3.9903	4.5034	2.8384	2.8384	4.8516	4.8516	5.5985	0.0030	1.7248	2.6994	2.6994	3.9892	3.9892	4.5034	2.8412	2.8412	4.8503	4.8503	5.5985
C2	1.7323		1.3901	1.3901	2.3963	2.3963	2.7712	2.1543	2.1543	3.3882	3.3882	3.8662	1.7292	0.0074	1.3875	1.3875	2.3951	2.3951	2.7712	2.1546	2.1546	3.3867	3.3867	3.8663
C3	2.7009	1.3901		2.4228	1.3907	2.7864	2.4152	1.0948	3.4090	2.1507	3.8819	3.4071	2.6982	1.3937	0.0028	2.4201	1.3899	2.7850	2.4152	1.0927	3.4084	2.1494	3.8802	3.4072
C4	2.7009	1.3901	2.4228		2.7864	1.3907	2.4152	3.4090	1.0948	3.8819	2.1507	3.4071	2.6982	1.3937	2.4201	0.0028	2.7850	1.3899	2.4152	3.4084	1.0927	3.8802	2.1494	3.4072
C5	3.9903	2.3963	1.3907	2.7864		2.4063	1.3914	2.1705	3.8811	1.0955	3.4018	2.1599	3.9875	2.4027	1.3910	2.7842	0.0014	2.4051	1.3914	2.1667	3.8790	1.0938	3.4002	2.1600
C6	3.9903	2.3963	2.7864	1.3907	2.4063		1.3914	3.8811	2.1705	3.4018	1.0955	2.1599	3.9875	2.4027	2.7842	1.3910	2.4051	0.0014	1.3914	3.8790	2.1667	3.4002	1.0938	2.1600
C7	4.5034	2.7712	2.4152	2.4152	1.3914	1.3914		3.4142	3.4142	2.1609	2.1609	1.0950	4.5004	2.7786	2.4142	2.4142	1.3908	1.3908	0.0000	3.4109	3.4109	2.1594	2.1594	1.0951
H8	2.8384	2.1543	1.0948	3.4090	2.1705	3.8811	3.4142		4.3020	2.4946	4.9766	4.3200	2.8365	2.1547	1.0970	3.4063	2.1703	3.8797	3.4142	0.0042	4.3020	2.4939	4.9749	4.3201
H9	2.8384	2.1543	3.4090	1.0948	3.8811	2.1705	3.4142	4.3020		4.9766	2.4946	4.3200	2.8365	2.1547	3.4063	1.0970	3.8797	2.1703	3.4142	4.3020	0.0042	4.9749	2.4939	4.3201
H10	4.8516	3.3882	2.1507	3.8819	1.0955	3.4018	2.1609	2.4946	4.9766		4.3105	2.4924	4.8489	3.3939	2.1523	3.8797	1.0969	3.4008	2.1609	2.4903	4.9745	0.0017	4.3089	2.4925
H11	4.8516	3.3882	3.8819	2.1507	3.4018	1.0955	2.1609	4.9766	2.4946	4.3105		2.4924	4.8489	3.3939	3.8797	2.1523	3.4008	1.0969	2.1609	4.9745	2.4903	4.3089	0.0017	2.4925
H12	5.5985	3.8662	3.4071	3.4071	2.1599	2.1599	1.0950	4.3200	4.3200	2.4924	2.4924		5.5954	3.8736	3.4064	3.4064	2.1600	2.1600	1.0950	4.3163	4.3163	2.4914	2.4914	0.0001
Cl13	0.0030	1.7292	2.6982	2.6982	3.9875	3.9875	4.5004	2.8365	2.8365	4.8489	4.8489	5.5954		1.7218	2.6967	2.6967	3.9864	3.9864	4.5004	2.8393	2.8393	4.8476	4.8476	5.5955
C14	1.7248	0.0074	1.3937	1.3937	2.4027	2.4027	2.7786	2.1547	2.1547	3.3939	3.3939	3.8736	1.7218		1.3912	1.3912	2.4015	2.4015	2.7786	2.1550	2.1550	3.3924	3.3924	3.8737
C15	2.6994	1.3875	0.0028	2.4201	1.3910	2.7842	2.4142	1.0970	3.4063	2.1523	3.8797	3.4064	2.6967	1.3912		2.4173	1.3902	2.7828	2.4142	1.0948	3.4056	2.1510	3.8780	3.4065
C16	2.6994	1.3875	2.4201	0.0028	2.7842	1.3910	2.4142	3.4063	1.0970	3.8797	2.1523	3.4064	2.6967	1.3912	2.4173		2.7828	1.3902	2.4142	3.4056	1.0948	3.8780	2.1510	3.4065
C17	3.9892	2.3951	1.3899	2.7850	0.0014	2.4051	1.3908	2.1703	3.8797	1.0969	3.4008	2.1600	3.9864	2.4015	1.3902	2.7828		2.4040	1.3908	2.1665	3.8776	1.0952	3.3992	2.1600
C18	3.9892	2.3951	2.7850	1.3899	2.4051	0.0014	1.3908	3.8797	2.1703	3.4008	1.0969	2.1600	3.9864	2.4015	2.7828	1.3902	2.4040		1.3908	3.8776	2.1665	3.3992	1.0952	2.1600
C19	4.5034	2.7712	2.4152	2.4152	1.3914	1.3914	0.0000	3.4142	3.4142	2.1609	2.1609	1.0950	4.5004	2.7786	2.4142	2.4142	1.3908	1.3908		3.4109	3.4109	2.1594	2.1594	1.0951
H20	2.8412	2.1546	1.0927	3.4084	2.1667	3.8790	3.4109	0.0042	4.3020	2.4903	4.9745	4.3163	2.8393	2.1550	1.0948	3.4056	2.1665	3.8776	3.4109		4.3020	2.4896	4.9728	4.3164
H21	2.8412	2.1546	3.4084	1.0927	3.8790	2.1667	3.4109	4.3020	0.0042	4.9745	2.4903	4.3163	2.8393	2.1550	3.4056	1.0948	3.8776	2.1665	3.4109	4.3020		4.9728	2.4896	4.3164
H22	4.8503	3.3867	2.1494	3.8802	1.0938	3.4002	2.1594	2.4939	4.9749	0.0017	4.3089	2.4914	4.8476	3.3924	2.1510	3.8780	1.0952	3.3992	2.1594	2.4896	4.9728		4.3073	2.4915
H23	4.8503	3.3867	3.8802	2.1494	3.4002	1.0938	2.1594	4.9749	2.4939	4.3089	0.0017	2.4914	4.8476	3.3924	3.8780	2.1510	3.3992	1.0952	2.1594	4.9728	2.4896	4.3073		2.4915
H24	5.5985	3.8663	3.4072	3.4072	2.1600	2.1600	1.0951	4.3201	4.3201	2.4925	2.4925	0.0001	5.5955	3.8737	3.4065	3.4065	2.1600	2.1600	1.0951	4.3164	4.3164	2.4915	2.4915

picture of chlorobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	119.369	Cl1	C2	C3	119.679
Cl1	C2	C4	119.679	Cl1	C2	C4	119.369
C2	C3	C5	119.028	C2	C3	C5	119.405
C2	C3	H8	119.717	C2	C3	H8	119.745
C2	C4	C6	119.028	C2	C4	C6	119.405
C2	C4	H9	119.717	C2	C4	H9	119.745
C3	C2	C4	121.261	C3	C2	C4	120.642
C3	C5	C7	120.474	C3	C5	C7	120.491
C3	C5	H10	119.308	C3	C5	H10	119.392
C4	C6	C7	120.474	C4	C6	C7	120.491
C4	C6	H11	119.308	C4	C6	H11	119.392
C5	C3	H8	120.878	C5	C3	H8	121.227
C5	C7	C6	119.701	C5	C7	C6	119.599
C5	C7	H12	120.201	C5	C7	H12	120.150
C6	C4	H9	121.227	C6	C4	H9	120.878
C6	C7	H12	120.201	C6	C7	H12	120.150
C7	C5	H10	120.201	C7	C5	H10	120.134
C7	C6	H11	120.134	C7	C6	H11	120.201

Electronic energy levels

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

Number	Element	Mulliken
1	Cl	0.245
2	C	-0.190
3	C	-0.151
4	C	-0.151
5	C	-0.234
6	C	-0.234
7	C	-0.117
8	H	0.173
9	H	0.173
10	H	0.163
11	H	0.163
12	H	0.159
1	Cl	0.245
2	C	-0.190
3	C	-0.151
4	C	-0.151
5	C	-0.233
6	C	-0.233
7	C	-0.117
8	H	0.173
9	H	0.173
10	H	0.163
11	H	0.163
12	H	0.159

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	-1.688	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.708	0.000	0.000
y	0.000	-42.305	0.000
z	0.000	0.000	-45.904

Traceless
	x	y	z
x	-7.603	0.000	0.000
y	0.000	6.501	0.000
z	0.000	0.000	1.102

Polar
3z²-r²	2.204
x²-y²	-9.403
xy	0.000
xz	0.000
yz	0.000

Primitive
	x	y	z
x	-51.708	0.000	0.000
y	0.000	-42.308	0.000
z	0.000	0.000	-45.901

Traceless
	x	y	z
x	-7.603	0.000	0.000
y	0.000	6.496	0.000
z	0.000	0.000	1.107

Polar
3z²-r²	2.214
x²-y²	-9.400
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	6.851	0.000	0.000
y	0.000	12.633	0.000
z	0.000	0.000	16.168

<r²> (average value of r²) Å²

<r²>	250.451
(<r²>)^1/2	15.826

All results from a given calculation for C₆H₅Cl (chlorobenzene)

using model chemistry: SVWN/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 C6H5Cl (chlorobenzene)

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

States and conformations

All results from a given calculation for C₆H₅Cl (chlorobenzene)