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	hartrees
Energy at 0K	-1151.415730
Energy at 298.15K	-1151.419961
HF Energy	-1151.415730
Nuclear repulsion energy	449.398424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3099	0.00
2	A_g	1656	1576	0.00
3	A_g	1205	1147	0.00
4	A_g	1131	1077	0.00
5	A_g	768	731	0.00
6	A_g	335	319	0.00
7	A_u	981	934	0.00
8	A_u	422	401	0.00
9	B_1g	833	793	0.00
10	B_1u	3242	3086	1.29
11	B_1u	1524	1451	118.35
12	B_1u	1124	1070	102.20
13	B_1u	1028	979	57.88
14	B_1u	561	534	35.06
15	B_2g	963	916	0.00
16	B_2g	714	680	0.00
17	B_2g	301	287	0.00
18	B_2u	3255	3098	0.94
19	B_2u	1442	1372	5.60
20	B_2u	1352	1287	0.13
21	B_2u	1134	1079	6.43
22	B_2u	225	214	0.85
23	B_3g	3243	3087	0.00
24	B_3g	1646	1567	0.00
25	B_3g	1319	1256	0.00
26	B_3g	639	608	0.00
27	B_3g	360	343	0.00
28	B_3u	838	798	63.19
29	B_3u	498	474	21.32
30	B_3u	103	98	0.40

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.210	0.696
C4	-1.210	0.696
C5	-1.210	-0.696
C6	1.210	-0.696
Cl7	0.000	3.121
Cl8	0.000	-3.121
H9	2.146	1.242
H10	-2.146	1.242
H11	-2.146	-1.242
H12	2.146	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7642	1.3915	1.3915	2.4047	2.4047	1.7392	4.5034	2.1503	2.1503	3.3901	3.3901
C2	2.7642		2.4047	2.4047	1.3915	1.3915	4.5034	1.7392	3.3901	3.3901	2.1503	2.1503
C3	1.3915	2.4047		2.4209	2.7923	1.3915	2.7108	4.0044	1.0834	3.4005	3.8756	2.1520
C4	1.3915	2.4047	2.4209		1.3915	2.7923	2.7108	4.0044	3.4005	1.0834	2.1520	3.8756
C5	2.4047	1.3915	2.7923	1.3915		2.4209	4.0044	2.7108	3.8756	2.1520	1.0834	3.4005
C6	2.4047	1.3915	1.3915	2.7923	2.4209		4.0044	2.7108	2.1520	3.8756	3.4005	1.0834
Cl7	1.7392	4.5034	2.7108	2.7108	4.0044	4.0044		6.2427	2.8522	2.8522	4.8628	4.8628
Cl8	4.5034	1.7392	4.0044	4.0044	2.7108	2.7108	6.2427		4.8628	4.8628	2.8522	2.8522
H9	2.1503	3.3901	1.0834	3.4005	3.8756	2.1520	2.8522	4.8628		4.2916	4.9590	2.4848
H10	2.1503	3.3901	3.4005	1.0834	2.1520	3.8756	2.8522	4.8628	4.2916		2.4848	4.9590
H11	3.3901	2.1503	3.8756	2.1520	1.0834	3.4005	4.8628	2.8522	4.9590	2.4848		4.2916
H12	3.3901	2.1503	2.1520	3.8756	3.4005	1.0834	4.8628	2.8522	2.4848	4.9590	4.2916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.556	C1	C3	H9	120.141
C1	C4	C5	119.556	C1	C4	H10	120.141
C2	C5	C4	119.556	C2	C5	H11	120.141
C2	C6	C3	119.556	C2	C6	H12	120.141
C3	C1	C4	120.889	C3	C1	Cl7	119.556
C3	C6	H12	120.304	C4	C1	Cl7	119.556
C4	C5	H11	120.304	C5	C2	C6	120.889
C5	C2	Cl8	119.556	C5	C4	H10	120.304
C6	C2	Cl8	119.556	C6	C3	H9	120.304

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.114
2	C	-0.114
3	C	-0.278
4	C	-0.278
5	C	-0.278
6	C	-0.278
7	Cl	0.300
8	Cl	0.300
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186

<r²>	463.259
(<r²>)^1/2	21.523

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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