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	hartrees
Energy at 0K	-1151.398107
Energy at 298.15K	-1151.402379
HF Energy	-1151.398107
Nuclear repulsion energy	448.307235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3111	0.00
2	A_g	1654	1584	0.00
3	A_g	1200	1149	0.00
4	A_g	1129	1081	0.00
5	A_g	767	734	0.00
6	A_g	334	320	0.00
7	A_u	988	946	0.00
8	A_u	423	405	0.00
9	B_1g	836	800	0.00
10	B_1u	3235	3097	1.15
11	B_1u	1512	1447	117.84
12	B_1u	1116	1069	92.30
13	B_1u	1024	981	56.37
14	B_1u	555	531	33.70
15	B_2g	968	926	0.00
16	B_2g	719	688	0.00
17	B_2g	304	291	0.00
18	B_2u	3248	3110	0.61
19	B_2u	1435	1373	6.64
20	B_2u	1320	1263	0.60
21	B_2u	1132	1084	6.09
22	B_2u	224	214	0.96
23	B_3g	3236	3098	0.00
24	B_3g	1651	1580	0.00
25	B_3g	1311	1255	0.00
26	B_3g	640	612	0.00
27	B_3g	361	345	0.00
28	B_3u	846	810	51.97
29	B_3u	502	480	20.89
30	B_3u	102	98	0.52

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.130
Cl8	0.000	-3.130
H9	2.152	1.247
H10	-2.152	1.247
H11	-2.152	-1.247
H12	2.152	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7577	1.3917	1.3917	2.4039	2.4039	1.7507	4.5084	2.1562	2.1562	3.3948	3.3948
C2	2.7577		2.4039	2.4039	1.3917	1.3917	4.5084	1.7507	3.3948	3.3948	2.1562	2.1562
C3	1.3917	2.4039		2.4260	2.7976	1.3933	2.7185	4.0139	1.0883	3.4097	3.8859	2.1583
C4	1.3917	2.4039	2.4260		1.3933	2.7976	2.7185	4.0139	3.4097	1.0883	2.1583	3.8859
C5	2.4039	1.3917	2.7976	1.3933		2.4260	4.0139	2.7185	3.8859	2.1583	1.0883	3.4097
C6	2.4039	1.3917	1.3933	2.7976	2.4260		4.0139	2.7185	2.1583	3.8859	3.4097	1.0883
Cl7	1.7507	4.5084	2.7185	2.7185	4.0139	4.0139		6.2591	2.8596	2.8596	4.8767	4.8767
Cl8	4.5084	1.7507	4.0139	4.0139	2.7185	2.7185	6.2591		4.8767	4.8767	2.8596	2.8596
H9	2.1562	3.3948	1.0883	3.4097	3.8859	2.1583	2.8596	4.8767		4.3042	4.9742	2.4932
H10	2.1562	3.3948	3.4097	1.0883	2.1583	3.8859	2.8596	4.8767	4.3042		2.4932	4.9742
H11	3.3948	2.1562	3.8859	2.1583	1.0883	3.4097	4.8767	2.8596	4.9742	2.4932		4.3042
H12	3.3948	2.1562	2.1583	3.8859	3.4097	1.0883	4.8767	2.8596	2.4932	4.9742	4.3042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.354	C1	C3	H9	120.293
C1	C4	C5	119.354	C1	C4	H10	120.293
C2	C5	C4	119.354	C2	C5	H11	120.293
C2	C6	C3	119.354	C2	C6	H12	120.293
C3	C1	C4	121.293	C3	C1	Cl7	119.354
C3	C6	H12	120.353	C4	C1	Cl7	119.354
C4	C5	H11	120.353	C5	C2	C6	121.293
C5	C2	Cl8	119.354	C5	C4	H10	120.353
C6	C2	Cl8	119.354	C6	C3	H9	120.353

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

using model chemistry: wB97X-D/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	-0.267
2	C	-0.267
3	C	0.853
4	C	0.853
5	C	0.853
6	C	0.853
7	Cl	-0.202
8	Cl	-0.202
9	H	-0.618
10	H	-0.618
11	H	-0.618
12	H	-0.618

<r²>	465.313
(<r²>)^1/2	21.571

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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