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	hartrees
Energy at 0K	-1151.358702
Energy at 298.15K	-1151.362690
HF Energy	-1151.358702
Nuclear repulsion energy	442.920023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3144	0.00
2	A_g	1557	1560	0.00
3	A_g	1150	1152	0.00
4	A_g	1064	1066	0.00
5	A_g	726	727	0.00
6	A_g	317	317	0.00
7	A_u	942	944	0.00
8	A_u	408	408	0.00
9	B_1g	802	803	0.00
10	B_1u	3124	3129	2.44
11	B_1u	1448	1450	93.12
12	B_1u	1057	1059	98.91
13	B_1u	989	991	56.17
14	B_1u	517	518	41.33
15	B_2g	934	935	0.00
16	B_2g	684	685	0.00
17	B_2g	286	286	0.00
18	B_2u	3137	3142	3.87
19	B_2u	1372	1374	4.26
20	B_2u	1307	1309	0.00
21	B_2u	1083	1085	7.75
22	B_2u	213	214	0.97
23	B_3g	3125	3130	0.00
24	B_3g	1558	1560	0.00
25	B_3g	1261	1263	0.00
26	B_3g	619	620	0.00
27	B_3g	344	345	0.00
28	B_3u	810	811	33.50
29	B_3u	480	481	12.70
30	B_3u	98	98	0.50

Atom	y (Å)	z (Å)
C1	0.000	1.396
C2	0.000	-1.396
C3	1.225	0.703
C4	-1.225	0.703
C5	-1.225	-0.703
C6	1.225	-0.703
Cl7	0.000	3.172
Cl8	0.000	-3.172
H9	2.172	1.258
H10	-2.172	1.258
H11	-2.172	-1.258
H12	2.172	-1.258

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7916	1.4068	1.4068	2.4304	2.4304	1.7763	4.5680	2.1761	2.1761	3.4288	3.4288
C2	2.7916		2.4304	2.4304	1.4068	1.4068	4.5680	1.7763	3.4288	3.4288	2.1761	2.1761
C3	1.4068	2.4304		2.4494	2.8247	1.4069	2.7558	4.0645	1.0972	3.4412	3.9218	2.1777
C4	1.4068	2.4304	2.4494		1.4069	2.8247	2.7558	4.0645	3.4412	1.0972	2.1777	3.9218
C5	2.4304	1.4068	2.8247	1.4069		2.4494	4.0645	2.7558	3.9218	2.1777	1.0972	3.4412
C6	2.4304	1.4068	1.4069	2.8247	2.4494		4.0645	2.7558	2.1777	3.9218	3.4412	1.0972
Cl7	1.7763	4.5680	2.7558	2.7558	4.0645	4.0645		6.3443	2.8951	2.8951	4.9334	4.9334
Cl8	4.5680	1.7763	4.0645	4.0645	2.7558	2.7558	6.3443		4.9334	4.9334	2.8951	2.8951
H9	2.1761	3.4288	1.0972	3.4412	3.9218	2.1777	2.8951	4.9334		4.3433	5.0190	2.5151
H10	2.1761	3.4288	3.4412	1.0972	2.1777	3.9218	2.8951	4.9334	4.3433		2.5151	5.0190
H11	3.4288	2.1761	3.9218	2.1777	1.0972	3.4412	4.9334	2.8951	5.0190	2.5151		4.3433
H12	3.4288	2.1761	2.1777	3.9218	3.4412	1.0972	4.9334	2.8951	2.5151	5.0190	4.3433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.481	C1	C3	H9	120.186
C1	C4	C5	119.481	C1	C4	H10	120.186
C2	C5	C4	119.481	C2	C5	H11	120.186
C2	C6	C3	119.481	C2	C6	H12	120.186
C3	C1	C4	121.037	C3	C1	Cl7	119.481
C3	C6	H12	120.333	C4	C1	Cl7	119.481
C4	C5	H11	120.333	C5	C2	C6	121.037
C5	C2	Cl8	119.481	C5	C4	H10	120.333
C6	C2	Cl8	119.481	C6	C3	H9	120.333

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

using model chemistry: BLYP/cc-pVDZ

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	-0.108
2	C	-0.108
3	C	0.130
4	C	0.130
5	C	0.130
6	C	0.130
7	Cl	-0.083
8	Cl	-0.083
9	H	-0.035
10	H	-0.035
11	H	-0.035
12	H	-0.035

<r²>	476.049
(<r²>)^1/2	21.819

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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