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	hartrees
Energy at 0K	-1150.881516
Energy at 298.15K	-1150.885532
HF Energy	-1150.881516
Nuclear repulsion energy	448.389281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3136	0.00
2	A_g	1568	1568	0.00
3	A_g	1159	1159	0.00
4	A_g	1083	1083	0.00
5	A_g	735	735	0.00
6	A_g	322	322	0.00
7	A_u	944	944	0.00
8	A_u	405	405	0.00
9	B_1g	798	798	0.00
10	B_1u	3119	3119	1.72
11	B_1u	1456	1456	102.46
12	B_1u	1068	1068	71.26
13	B_1u	920	920	82.84
14	B_1u	535	535	28.70
15	B_2g	928	928	0.00
16	B_2g	689	689	0.00
17	B_2g	289	289	0.00
18	B_2u	3135	3135	1.05
19	B_2u	1382	1382	5.39
20	B_2u	1319	1319	0.01
21	B_2u	1090	1090	7.46
22	B_2u	217	217	0.69
23	B_3g	3123	3123	0.00
24	B_3g	1562	1562	0.00
25	B_3g	1269	1269	0.00
26	B_3g	612	612	0.00
27	B_3g	346	346	0.00
28	B_3u	810	810	48.20
29	B_3u	481	481	17.37
30	B_3u	99	99	0.37

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.127
Cl8	0.000	-3.127
H9	2.154	1.247
H10	-2.154	1.247
H11	-2.154	-1.247
H12	2.154	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7744	1.3958	1.3958	2.4120	2.4120	1.7399	4.5143	2.1584	2.1584	3.4028	3.4028
C2	2.7744		2.4120	2.4120	1.3958	1.3958	4.5143	1.7399	3.4028	3.4028	2.1584	2.1584
C3	1.3958	2.4120		2.4268	2.7990	1.3947	2.7159	4.0124	1.0894	3.4118	3.8884	2.1601
C4	1.3958	2.4120	2.4268		1.3947	2.7990	2.7159	4.0124	3.4118	1.0894	2.1601	3.8884
C5	2.4120	1.3958	2.7990	1.3947		2.4268	4.0124	2.7159	3.8884	2.1601	1.0894	3.4118
C6	2.4120	1.3958	1.3947	2.7990	2.4268		4.0124	2.7159	2.1601	3.8884	3.4118	1.0894
Cl7	1.7399	4.5143	2.7159	2.7159	4.0124	4.0124		6.2543	2.8588	2.8588	4.8759	4.8759
Cl8	4.5143	1.7399	4.0124	4.0124	2.7159	2.7159	6.2543		4.8759	4.8759	2.8588	2.8588
H9	2.1584	3.4028	1.0894	3.4118	3.8884	2.1601	2.8588	4.8759		4.3077	4.9778	2.4945
H10	2.1584	3.4028	3.4118	1.0894	2.1601	3.8884	2.8588	4.8759	4.3077		2.4945	4.9778
H11	3.4028	2.1584	3.8884	2.1601	1.0894	3.4118	4.8759	2.8588	4.9778	2.4945		4.3077
H12	3.4028	2.1584	2.1601	3.8884	3.4118	1.0894	4.8759	2.8588	2.4945	4.9778	4.3077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.619	C1	C3	H9	120.065
C1	C4	C5	119.619	C1	C4	H10	120.065
C2	C5	C4	119.619	C2	C5	H11	120.065
C2	C6	C3	119.619	C2	C6	H12	120.065
C3	C1	C4	120.762	C3	C1	Cl7	119.619
C3	C6	H12	120.316	C4	C1	Cl7	119.619
C4	C5	H11	120.316	C5	C2	C6	120.762
C5	C2	Cl8	119.619	C5	C4	H10	120.316
C6	C2	Cl8	119.619	C6	C3	H9	120.316

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	1.226
2	C	1.226
3	C	-0.629
4	C	-0.629
5	C	-0.629
6	C	-0.629
7	Cl	-0.200
8	Cl	-0.200
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	465.134
(<r²>)^1/2	21.567

All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)