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	hartrees
Energy at 0K	-1147.855187
Energy at 298.15K	-1147.859263
HF Energy	-1147.855187
Nuclear repulsion energy	450.055862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3119	0.00
2	A_g	1625	1608	0.00
3	A_g	1139	1126	0.00
4	A_g	1116	1104	0.00
5	A_g	755	746	0.00
6	A_g	330	326	0.00
7	A_u	933	923	0.00
8	A_u	409	405	0.00
9	B_1g	794	785	0.00
10	B_1u	3139	3105	0.27
11	B_1u	1461	1445	135.53
12	B_1u	1081	1069	78.96
13	B_1u	990	979	39.10
14	B_1u	558	552	30.94
15	B_2g	924	914	0.00
16	B_2g	697	690	0.00
17	B_2g	293	290	0.00
18	B_2u	3152	3118	0.45
19	B_2u	1429	1413	1.85
20	B_2u	1381	1365	2.55
21	B_2u	1068	1056	12.96
22	B_2u	218	216	0.83
23	B_3g	3141	3106	0.00
24	B_3g	1620	1602	0.00
25	B_3g	1227	1214	0.00
26	B_3g	615	609	0.00
27	B_3g	345	341	0.00
28	B_3u	806	797	41.18
29	B_3u	482	477	18.71
30	B_3u	100	99	0.29

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.111
Cl8	0.000	-3.111
H9	2.156	1.256
H10	-2.156	1.256
H11	-2.156	-1.256
H12	2.156	-1.256

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7642	1.3918	1.3918	2.4038	2.4038	1.7291	4.4932	2.1600	2.1600	3.4073	3.4073
C2	2.7642		2.4038	2.4038	1.3918	1.3918	4.4932	1.7291	3.4073	3.4073	2.1600	2.1600
C3	1.3918	2.4038		2.4205	2.7911	1.3896	2.7025	3.9937	1.1000	3.4131	3.8910	2.1682
C4	1.3918	2.4038	2.4205		1.3896	2.7911	2.7025	3.9937	3.4131	1.1000	2.1682	3.8910
C5	2.4038	1.3918	2.7911	1.3896		2.4205	3.9937	2.7025	3.8910	2.1682	1.1000	3.4131
C6	2.4038	1.3918	1.3896	2.7911	2.4205		3.9937	2.7025	2.1682	3.8910	3.4131	1.1000
Cl7	1.7291	4.4932	2.7025	2.7025	3.9937	3.9937		6.2223	2.8445	2.8445	4.8706	4.8706
Cl8	4.4932	1.7291	3.9937	3.9937	2.7025	2.7025	6.2223		4.8706	4.8706	2.8445	2.8445
H9	2.1600	3.4073	1.1000	3.4131	3.8910	2.1682	2.8445	4.8706		4.3126	4.9910	2.5122
H10	2.1600	3.4073	3.4131	1.1000	2.1682	3.8910	2.8445	4.8706	4.3126		2.5122	4.9910
H11	3.4073	2.1600	3.8910	2.1682	1.1000	3.4131	4.8706	2.8445	4.9910	2.5122		4.3126
H12	3.4073	2.1600	2.1682	3.8910	3.4131	1.1000	4.8706	2.8445	2.5122	4.9910	4.3126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.591	C1	C3	H9	119.729
C1	C4	C5	119.591	C1	C4	H10	119.729
C2	C5	C4	119.591	C2	C5	H11	119.729
C2	C6	C3	119.591	C2	C6	H12	119.729
C3	C1	C4	120.818	C3	C1	Cl7	119.591
C3	C6	H12	120.680	C4	C1	Cl7	119.591
C4	C5	H11	120.680	C5	C2	C6	120.818
C5	C2	Cl8	119.591	C5	C4	H10	120.680
C6	C2	Cl8	119.591	C6	C3	H9	120.680

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

using model chemistry: LSDA/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	-0.158
2	C	-0.158
3	C	0.067
4	C	0.067
5	C	0.067
6	C	0.067
7	Cl	-0.047
8	Cl	-0.047
9	H	0.035
10	H	0.035
11	H	0.035
12	H	0.035

<r²>	460.654
(<r²>)^1/2	21.463

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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