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	hartrees
Energy at 0K	-1151.435133
Energy at 298.15K	-1151.439335
HF Energy	-1151.435133
Nuclear repulsion energy	450.158577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3115	0.00
2	A_g	1657	1585	0.00
3	A_g	1201	1149	0.00
4	A_g	1133	1084	0.00
5	A_g	763	730	0.00
6	A_g	333	318	0.00
7	A_u	979	937	0.00
8	A_u	419	401	0.00
9	B_1g	831	795	0.00
10	B_1u	3241	3101	1.59
11	B_1u	1521	1455	116.99
12	B_1u	1121	1073	102.56
13	B_1u	1021	977	59.91
14	B_1u	560	536	34.89
15	B_2g	960	918	0.00
16	B_2g	708	677	0.00
17	B_2g	301	288	0.00
18	B_2u	3255	3113	1.26
19	B_2u	1441	1379	5.38
20	B_2u	1354	1296	0.13
21	B_2u	1131	1082	6.26
22	B_2u	224	214	0.88
23	B_3g	3243	3102	0.00
24	B_3g	1650	1578	0.00
25	B_3g	1315	1258	0.00
26	B_3g	631	604	0.00
27	B_3g	353	338	0.00
28	B_3u	836	799	59.50
29	B_3u	495	474	20.58
30	B_3u	104	99	0.43

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.208	0.695
C4	-1.208	0.695
C5	-1.208	-0.695
C6	1.208	-0.695
Cl7	0.000	3.116
Cl8	0.000	-3.116
H9	2.142	1.241
H10	-2.142	1.241
H11	-2.142	-1.241
H12	2.142	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7593	1.3890	1.3890	2.4005	2.4005	1.7363	4.4956	2.1469	2.1469	3.3853	3.3853
C2	2.7593		2.4005	2.4005	1.3890	1.3890	4.4956	1.7363	3.3853	3.3853	2.1469	2.1469
C3	1.3890	2.4005		2.4167	2.7875	1.3891	2.7061	3.9975	1.0824	3.3951	3.8699	2.1496
C4	1.3890	2.4005	2.4167		1.3891	2.7875	2.7061	3.9975	3.3951	1.0824	2.1496	3.8699
C5	2.4005	1.3890	2.7875	1.3891		2.4167	3.9975	2.7061	3.8699	2.1496	1.0824	3.3951
C6	2.4005	1.3890	1.3891	2.7875	2.4167		3.9975	2.7061	2.1496	3.8699	3.3951	1.0824
Cl7	1.7363	4.4956	2.7061	2.7061	3.9975	3.9975		6.2319	2.8467	2.8467	4.8556	4.8556
Cl8	4.4956	1.7363	3.9975	3.9975	2.7061	2.7061	6.2319		4.8556	4.8556	2.8467	2.8467
H9	2.1469	3.3853	1.0824	3.3951	3.8699	2.1496	2.8467	4.8556		4.2849	4.9522	2.4829
H10	2.1469	3.3853	3.3951	1.0824	2.1496	3.8699	2.8467	4.8556	4.2849		2.4829	4.9522
H11	3.3853	2.1469	3.8699	2.1496	1.0824	3.3951	4.8556	2.8467	4.9522	2.4829		4.2849
H12	3.3853	2.1469	2.1496	3.8699	3.3951	1.0824	4.8556	2.8467	2.4829	4.9522	4.2849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.551	C1	C3	H9	120.102
C1	C4	C5	119.551	C1	C4	H10	120.102
C2	C5	C4	119.551	C2	C5	H11	120.102
C2	C6	C3	119.551	C2	C6	H12	120.102
C3	C1	C4	120.898	C3	C1	Cl7	119.551
C3	C6	H12	120.347	C4	C1	Cl7	119.551
C4	C5	H11	120.347	C5	C2	C6	120.898
C5	C2	Cl8	119.551	C5	C4	H10	120.347
C6	C2	Cl8	119.551	C6	C3	H9	120.347

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

using model chemistry: B1B95/6-31+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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Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	C	-0.253
7	Cl	0.246
8	Cl	0.246
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174

<r²>	461.776
(<r²>)^1/2	21.489

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

using model chemistry: B1B95/6-31+G**

States and conformations

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