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	hartrees
Energy at 0K	-1151.318705
Energy at 298.15K	-1151.322698
HF Energy	-1151.318705
Nuclear repulsion energy	446.172729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3177	3177	0.00
2	A_g	1591	1591	0.00
3	A_g	1179	1179	0.00
4	A_g	1083	1083	0.00
5	A_g	738	738	0.00
6	A_g	323	323	0.00
7	A_u	924	924	0.00
8	A_u	407	407	0.00
9	B_1g	792	792	0.00
10	B_1u	3162	3162	3.44
11	B_1u	1480	1480	99.52
12	B_1u	1078	1078	105.19
13	B_1u	1001	1001	71.70
14	B_1u	529	529	45.18
15	B_2g	915	915	0.00
16	B_2g	672	672	0.00
17	B_2g	287	287	0.00
18	B_2u	3175	3175	6.46
19	B_2u	1402	1402	4.22
20	B_2u	1333	1333	0.00
21	B_2u	1108	1108	5.23
22	B_2u	220	220	1.06
23	B_3g	3163	3163	0.00
24	B_3g	1586	1586	0.00
25	B_3g	1289	1289	0.00
26	B_3g	627	627	0.00
27	B_3g	354	354	0.00
28	B_3u	795	795	49.44
29	B_3u	476	476	13.03
30	B_3u	98	98	0.66

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.388
C3	1.219	0.700
C4	-1.219	0.700
C5	-1.219	-0.700
C6	1.219	-0.700
Cl7	0.000	3.145
Cl8	0.000	-3.145
H9	2.158	1.250
H10	-2.158	1.250
H11	-2.158	-1.250
H12	2.158	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7757	1.4002	1.4002	2.4175	2.4175	1.7574	4.5331	2.1620	2.1620	3.4077	3.4077
C2	2.7757		2.4175	2.4175	1.4002	1.4002	4.5331	1.7574	3.4077	3.4077	2.1620	2.1620
C3	1.4002	2.4175		2.4388	2.8117	1.3993	2.7327	4.0336	1.0876	3.4215	3.8993	2.1636
C4	1.4002	2.4175	2.4388		1.3993	2.8117	2.7327	4.0336	3.4215	1.0876	2.1636	3.8993
C5	2.4175	1.4002	2.8117	1.3993		2.4388	4.0336	2.7327	3.8993	2.1636	1.0876	3.4215
C6	2.4175	1.4002	1.3993	2.8117	2.4388		4.0336	2.7327	2.1636	3.8993	3.4215	1.0876
Cl7	1.7574	4.5331	2.7327	2.7327	4.0336	4.0336		6.2905	2.8718	2.8718	4.8962	4.8962
Cl8	4.5331	1.7574	4.0336	4.0336	2.7327	2.7327	6.2905		4.8962	4.8962	2.8718	2.8718
H9	2.1620	3.4077	1.0876	3.4215	3.8993	2.1636	2.8718	4.8962		4.3151	4.9869	2.4998
H10	2.1620	3.4077	3.4215	1.0876	2.1636	3.8993	2.8718	4.8962	4.3151		2.4998	4.9869
H11	3.4077	2.1620	3.8993	2.1636	1.0876	3.4215	4.8962	2.8718	4.9869	2.4998		4.3151
H12	3.4077	2.1620	2.1636	3.8993	3.4215	1.0876	4.8962	2.8718	2.4998	4.9869	4.3151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.439	C1	C3	H9	120.170
C1	C4	C5	119.439	C1	C4	H10	120.170
C2	C5	C4	119.439	C2	C5	H11	120.170
C2	C6	C3	119.439	C2	C6	H12	120.170
C3	C1	C4	121.123	C3	C1	Cl7	119.439
C3	C6	H12	120.391	C4	C1	Cl7	119.439
C4	C5	H11	120.391	C5	C2	C6	121.123
C5	C2	Cl8	119.439	C5	C4	H10	120.391
C6	C2	Cl8	119.439	C6	C3	H9	120.391

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

using model chemistry: B97D3/6-31G**

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	-0.102
2	C	-0.102
3	C	-0.072
4	C	-0.072
5	C	-0.072
6	C	-0.072
7	Cl	-0.005
8	Cl	-0.005
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

<r²>	468.853
(<r²>)^1/2	21.653

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

using model chemistry: B97D3/6-31G**

States and conformations

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