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	hartrees
Energy at 0K	-1138.633381
Energy at 298.15K	-1138.637189
HF Energy	-1138.633381
Nuclear repulsion energy	442.331975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3532	3104	0.00
2	A_g	1750	1538	0.00
3	A_g	1254	1102	0.00
4	A_g	1229	1080	0.00
5	A_g	811	713	0.00
6	A_g	341	300	0.00
7	A_u	1043	917	0.00
8	A_u	431	378	0.00
9	B_1g	888	780	0.00
10	B_1u	3513	3088	19.41
11	B_1u	1620	1423	124.41
12	B_1u	1206	1060	96.33
13	B_1u	1075	945	23.71
14	B_1u	588	517	17.90
15	B_2g	1021	897	0.00
16	B_2g	739	650	0.00
17	B_2g	307	270	0.00
18	B_2u	3529	3102	65.52
19	B_2u	1517	1333	9.72
20	B_2u	1348	1184	0.39
21	B_2u	1182	1039	0.93
22	B_2u	215	189	3.66
23	B_3g	3518	3092	0.00
24	B_3g	1732	1522	0.00
25	B_3g	1381	1214	0.00
26	B_3g	660	580	0.00
27	B_3g	343	302	0.00
28	B_3u	874	768	43.86
29	B_3u	503	442	3.40
30	B_3u	106	93	2.25

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.227	0.701
C4	-1.227	0.701
C5	-1.227	-0.701
C6	1.227	-0.701
Cl7	0.000	3.179
Cl8	0.000	-3.179
H9	2.171	1.258
H10	-2.171	1.258
H11	-2.171	-1.258
H12	2.171	-1.258

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7740	1.4058	1.4058	2.4217	2.4217	1.7915	4.5655	2.1744	2.1744	3.4213	3.4213
C2	2.7740		2.4217	2.4217	1.4058	1.4058	4.5655	1.7915	3.4213	3.4213	2.1744	2.1744
C3	1.4058	2.4217		2.4540	2.8261	1.4016	2.7649	4.0688	1.0956	3.4429	3.9216	2.1739
C4	1.4058	2.4217	2.4540		1.4016	2.8261	2.7649	4.0688	3.4429	1.0956	2.1739	3.9216
C5	2.4217	1.4058	2.8261	1.4016		2.4540	4.0688	2.7649	3.9216	2.1739	1.0956	3.4429
C6	2.4217	1.4058	1.4016	2.8261	2.4540		4.0688	2.7649	2.1739	3.9216	3.4429	1.0956
Cl7	1.7915	4.5655	2.7649	2.7649	4.0688	4.0688		6.3570	2.8985	2.8985	4.9387	4.9387
Cl8	4.5655	1.7915	4.0688	4.0688	2.7649	2.7649	6.3570		4.9387	4.9387	2.8985	2.8985
H9	2.1744	3.4213	1.0956	3.4429	3.9216	2.1739	2.8985	4.9387		4.3411	5.0171	2.5152
H10	2.1744	3.4213	3.4429	1.0956	2.1739	3.9216	2.8985	4.9387	4.3411		2.5152	5.0171
H11	3.4213	2.1744	3.9216	2.1739	1.0956	3.4429	4.9387	2.8985	5.0171	2.5152		4.3411
H12	3.4213	2.1744	2.1739	3.9216	3.4429	1.0956	4.9387	2.8985	2.5152	5.0171	4.3411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.215	C1	C3	H9	120.242
C1	C4	C5	119.215	C1	C4	H10	120.242
C2	C5	C4	119.215	C2	C5	H11	120.242
C2	C6	C3	119.215	C2	C6	H12	120.242
C3	C1	C4	121.569	C3	C1	Cl7	119.215
C3	C6	H12	120.543	C4	C1	Cl7	119.215
C4	C5	H11	120.543	C5	C2	C6	121.569
C5	C2	Cl8	119.215	C5	C4	H10	120.543
C6	C2	Cl8	119.215	C6	C3	H9	120.543

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

using model chemistry: mPW1PW91/STO-3G

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	0.031
2	C	0.031
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	Cl	-0.113
8	Cl	-0.113
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112

<r²>	475.862
(<r²>)^1/2	21.814

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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