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	hartrees
Energy at 0K	-1151.497656
Energy at 298.15K	-1151.501875
HF Energy	-1151.497656
Nuclear repulsion energy	450.199262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3095	0.00
2	A_g	1654	1579	0.00
3	A_g	1208	1153	0.00
4	A_g	1130	1078	0.00
5	A_g	767	732	0.00
6	A_g	335	320	0.00
7	A_u	969	925	0.00
8	A_u	422	403	0.00
9	B_1g	828	790	0.00
10	B_1u	3227	3080	2.66
11	B_1u	1528	1458	119.33
12	B_1u	1122	1071	108.84
13	B_1u	1032	985	62.29
14	B_1u	559	534	36.61
15	B_2g	957	914	0.00
16	B_2g	707	675	0.00
17	B_2g	299	285	0.00
18	B_2u	3241	3093	4.38
19	B_2u	1444	1378	6.59
20	B_2u	1341	1279	0.09
21	B_2u	1136	1084	4.88
22	B_2u	224	214	0.55
23	B_3g	3228	3081	0.00
24	B_3g	1646	1571	0.00
25	B_3g	1327	1266	0.00
26	B_3g	642	612	0.00
27	B_3g	361	344	0.00
28	B_3u	829	791	57.68
29	B_3u	499	476	29.23
30	B_3u	103	98	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.117
Cl8	0.000	-3.117
H9	2.141	1.240
H10	-2.141	1.240
H11	-2.141	-1.240
H12	2.141	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7565	1.3876	1.3876	2.3980	2.3980	1.7389	4.4954	2.1459	2.1459	3.3826	3.3826
C2	2.7565		2.3980	2.3980	1.3876	1.3876	4.4954	1.7389	3.3826	3.3826	2.1459	2.1459
C3	1.3876	2.3980		2.4140	2.7844	1.3877	2.7072	3.9975	1.0825	3.3928	3.8669	2.1480
C4	1.3876	2.3980	2.4140		1.3877	2.7844	2.7072	3.9975	3.3928	1.0825	2.1480	3.8669
C5	2.3980	1.3876	2.7844	1.3877		2.4140	3.9975	2.7072	3.8669	2.1480	1.0825	3.3928
C6	2.3980	1.3876	1.3877	2.7844	2.4140		3.9975	2.7072	2.1480	3.8669	3.3928	1.0825
Cl7	1.7389	4.4954	2.7072	2.7072	3.9975	3.9975		6.2342	2.8475	2.8475	4.8551	4.8551
Cl8	4.4954	1.7389	3.9975	3.9975	2.7072	2.7072	6.2342		4.8551	4.8551	2.8475	2.8475
H9	2.1459	3.3826	1.0825	3.3928	3.8669	2.1480	2.8475	4.8551		4.2829	4.9493	2.4805
H10	2.1459	3.3826	3.3928	1.0825	2.1480	3.8669	2.8475	4.8551	4.2829		2.4805	4.9493
H11	3.3826	2.1459	3.8669	2.1480	1.0825	3.3928	4.8551	2.8475	4.9493	2.4805		4.2829
H12	3.3826	2.1459	2.1480	3.8669	3.3928	1.0825	4.8551	2.8475	2.4805	4.9493	4.2829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.554	C1	C3	H9	120.129
C1	C4	C5	119.554	C1	C4	H10	120.129
C2	C5	C4	119.554	C2	C5	H11	120.129
C2	C6	C3	119.554	C2	C6	H12	120.129
C3	C1	C4	120.891	C3	C1	Cl7	119.554
C3	C6	H12	120.316	C4	C1	Cl7	119.554
C4	C5	H11	120.316	C5	C2	C6	120.891
C5	C2	Cl8	119.554	C5	C4	H10	120.316
C6	C2	Cl8	119.554	C6	C3	H9	120.316

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

using model chemistry: mPW1PW91/6-311G*

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	-0.190
2	C	-0.190
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	Cl	-0.058
8	Cl	-0.058
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241

<r²>	461.885
(<r²>)^1/2	21.492

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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