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	hartrees
Energy at 0K	-1145.974029
Energy at 298.15K	-1145.978386
HF Energy	-1145.974029
Nuclear repulsion energy	449.902504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	3129	0.00
2	A_g	1634	1564	0.00
3	A_g	1241	1187	0.00
4	A_g	1132	1083	0.00
5	A_g	771	737	0.00
6	A_g	339	325	0.00
7	A_u	1021	977	0.00
8	A_u	432	413	0.00
9	B_1g	865	827	0.00
10	B_1u	3254	3113	0.36
11	B_1u	1539	1472	102.05
12	B_1u	1133	1084	116.12
13	B_1u	1062	1016	29.14
14	B_1u	558	533	35.35
15	B_2g	1017	973	0.00
16	B_2g	755	722	0.00
17	B_2g	310	297	0.00
18	B_2u	3267	3126	0.01
19	B_2u	1447	1384	10.48
20	B_2u	1323	1266	0.22
21	B_2u	1154	1104	5.20
22	B_2u	226	216	0.95
23	B_3g	3255	3114	0.00
24	B_3g	1623	1553	0.00
25	B_3g	1368	1309	0.00
26	B_3g	664	635	0.00
27	B_3g	359	343	0.00
28	B_3u	874	836	77.13
29	B_3u	511	489	29.74
30	B_3u	106	102	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.208	0.695
C4	-1.208	0.695
C5	-1.208	-0.695
C6	1.208	-0.695
Cl7	0.000	3.120
Cl8	0.000	-3.120
H9	2.139	1.243
H10	-2.139	1.243
H11	-2.139	-1.243
H12	2.139	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7586	1.3886	1.3886	2.4002	2.4002	1.7403	4.4988	2.1431	2.1431	3.3840	3.3840
C2	2.7586		2.4002	2.4002	1.3886	1.3886	4.4988	1.7403	3.3840	3.3840	2.1431	2.1431
C3	1.3886	2.4002		2.4162	2.7872	1.3895	2.7091	4.0010	1.0803	3.3915	3.8674	2.1498
C4	1.3886	2.4002	2.4162		1.3895	2.7872	2.7091	4.0010	3.3915	1.0803	2.1498	3.8674
C5	2.4002	1.3886	2.7872	1.3895		2.4162	4.0010	2.7091	3.8674	2.1498	1.0803	3.3915
C6	2.4002	1.3886	1.3895	2.7872	2.4162		4.0010	2.7091	2.1498	3.8674	3.3915	1.0803
Cl7	1.7403	4.4988	2.7091	2.7091	4.0010	4.0010		6.2391	2.8452	2.8452	4.8588	4.8588
Cl8	4.4988	1.7403	4.0010	4.0010	2.7091	2.7091	6.2391		4.8588	4.8588	2.8452	2.8452
H9	2.1431	3.3840	1.0803	3.3915	3.8674	2.1498	2.8452	4.8588		4.2776	4.9477	2.4864
H10	2.1431	3.3840	3.3915	1.0803	2.1498	3.8674	2.8452	4.8588	4.2776		2.4864	4.9477
H11	3.3840	2.1431	3.8674	2.1498	1.0803	3.3915	4.8588	2.8452	4.9477	2.4864		4.2776
H12	3.3840	2.1431	2.1498	3.8674	3.3915	1.0803	4.8588	2.8452	2.4864	4.9477	4.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.538	C1	C3	H9	119.952
C1	C4	C5	119.538	C1	C4	H10	119.952
C2	C5	C4	119.538	C2	C5	H11	119.952
C2	C6	C3	119.538	C2	C6	H12	119.952
C3	C1	C4	120.924	C3	C1	Cl7	119.538
C3	C6	H12	120.510	C4	C1	Cl7	119.538
C4	C5	H11	120.510	C5	C2	C6	120.924
C5	C2	Cl8	119.538	C5	C4	H10	120.510
C6	C2	Cl8	119.538	C6	C3	H9	120.510

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

using model chemistry: B1B95/3-21G

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	-0.204
2	C	-0.204
3	C	-0.182
4	C	-0.182
5	C	-0.182
6	C	-0.182
7	Cl	0.066
8	Cl	0.066
9	H	0.251
10	H	0.251
11	H	0.251
12	H	0.251

<r²>	462.178
(<r²>)^1/2	21.498

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

using model chemistry: B1B95/3-21G

States and conformations

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