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	hartrees
Energy at 0K	-1151.475662
Energy at 298.15K	-1151.479907
HF Energy	-1151.475662
Nuclear repulsion energy	448.951340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3112	0.00
2	A_g	1647	1579	0.00
3	A_g	1191	1141	0.00
4	A_g	1131	1084	0.00
5	A_g	766	734	0.00
6	A_g	334	320	0.00
7	A_u	976	936	0.00
8	A_u	420	403	0.00
9	B_1g	827	792	0.00
10	B_1u	3233	3098	1.05
11	B_1u	1506	1443	118.43
12	B_1u	1115	1068	91.61
13	B_1u	1021	979	55.92
14	B_1u	559	535	33.06
15	B_2g	953	913	0.00
16	B_2g	708	678	0.00
17	B_2g	303	290	0.00
18	B_2u	3246	3111	0.43
19	B_2u	1432	1372	6.37
20	B_2u	1354	1298	0.09
21	B_2u	1124	1077	7.14
22	B_2u	223	214	0.86
23	B_3g	3234	3099	0.00
24	B_3g	1645	1576	0.00
25	B_3g	1302	1248	0.00
26	B_3g	636	609	0.00
27	B_3g	356	341	0.00
28	B_3u	838	803	50.85
29	B_3u	497	476	20.21
30	B_3u	103	99	0.45

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.150	1.247
H10	-2.150	1.247
H11	-2.150	-1.247
H12	2.150	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7600	1.3918	1.3918	2.4043	2.4043	1.7435	4.5035	2.1544	2.1544	3.3945	3.3945
C2	2.7600		2.4043	2.4043	1.3918	1.3918	4.5035	1.7435	3.3945	3.3945	2.1544	2.1544
C3	1.3918	2.4043		2.4245	2.7960	1.3926	2.7131	4.0075	1.0875	3.4073	3.8835	2.1575
C4	1.3918	2.4043	2.4245		1.3926	2.7960	2.7131	4.0075	3.4073	1.0875	2.1575	3.8835
C5	2.4043	1.3918	2.7960	1.3926		2.4245	4.0075	2.7131	3.8835	2.1575	1.0875	3.4073
C6	2.4043	1.3918	1.3926	2.7960	2.4245		4.0075	2.7131	2.1575	3.8835	3.4073	1.0875
Cl7	1.7435	4.5035	2.7131	2.7131	4.0075	4.0075		6.2469	2.8541	2.8541	4.8705	4.8705
Cl8	4.5035	1.7435	4.0075	4.0075	2.7131	2.7131	6.2469		4.8705	4.8705	2.8541	2.8541
H9	2.1544	3.3945	1.0875	3.4073	3.8835	2.1575	2.8541	4.8705		4.3005	4.9710	2.4933
H10	2.1544	3.3945	3.4073	1.0875	2.1575	3.8835	2.8541	4.8705	4.3005		2.4933	4.9710
H11	3.3945	2.1544	3.8835	2.1575	1.0875	3.4073	4.8705	2.8541	4.9710	2.4933		4.3005
H12	3.3945	2.1544	2.1575	3.8835	3.4073	1.0875	4.8705	2.8541	2.4933	4.9710	4.3005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.422	C1	C3	H9	120.176
C1	C4	C5	119.422	C1	C4	H10	120.176
C2	C5	C4	119.422	C2	C5	H11	120.176
C2	C6	C3	119.422	C2	C6	H12	120.176
C3	C1	C4	121.155	C3	C1	Cl7	119.422
C3	C6	H12	120.402	C4	C1	Cl7	119.422
C4	C5	H11	120.402	C5	C2	C6	121.155
C5	C2	Cl8	119.422	C5	C4	H10	120.402
C6	C2	Cl8	119.422	C6	C3	H9	120.402

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

using model chemistry: mPW1PW91/aug-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	-0.209
2	C	-0.209
3	C	0.797
4	C	0.797
5	C	0.797
6	C	0.797
7	Cl	-0.263
8	Cl	-0.263
9	H	-0.561
10	H	-0.561
11	H	-0.561
12	H	-0.561

<r²>	463.837
(<r²>)^1/2	21.537

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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