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	hartrees
Energy at 0K	-1149.681834
Energy at 298.15K	-1149.686018
HF Energy	-1148.559087
Nuclear repulsion energy	446.249142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3255	0.00
2	A_g	1670	1670	0.00
3	A_g	1197	1197	0.00
4	A_g	1143	1143	0.00
5	A_g	764	764	0.00
6	A_g	333	333	0.00
7	A_u	972	972	0.00
8	A_u	415	415	0.00
9	B_1g	844	844	0.00
10	B_1u	3238	3238	1.58
11	B_1u	1530	1530	96.13
12	B_1u	1134	1134	83.16
13	B_1u	1026	1026	40.71
14	B_1u	561	561	23.38
15	B_2g	938	938	0.00
16	B_2g	644	644	0.00
17	B_2g	301	301	0.00
18	B_2u	3254	3254	2.29
19	B_2u	1438	1438	5.87
20	B_2u	1281	1281	0.00
21	B_2u	1123	1123	5.35
22	B_2u	221	221	0.93
23	B_3g	3240	3240	0.00
24	B_3g	1652	1652	0.00
25	B_3g	1313	1313	0.00
26	B_3g	638	638	0.00
27	B_3g	354	354	0.00
28	B_3u	835	835	47.18
29	B_3u	491	491	15.46
30	B_3u	104	104	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.394
C2	0.000	-1.394
C3	1.219	0.701
C4	-1.219	0.701
C5	-1.219	-0.701
C6	1.219	-0.701
Cl7	0.000	3.143
Cl8	0.000	-3.143
H9	2.162	1.253
H10	-2.162	1.253
H11	-2.162	-1.253
H12	2.162	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7886	1.4019	1.4019	2.4242	2.4242	1.7486	4.5371	2.1666	2.1666	3.4181	3.4181
C2	2.7886		2.4242	2.4242	1.4019	1.4019	4.5371	1.7486	3.4181	3.4181	2.1666	2.1666
C3	1.4019	2.4242		2.4374	2.8122	1.4026	2.7288	4.0327	1.0929	3.4255	3.9051	2.1703
C4	1.4019	2.4242	2.4374		1.4026	2.8122	2.7288	4.0327	3.4255	1.0929	2.1703	3.9051
C5	2.4242	1.4019	2.8122	1.4026		2.4374	4.0327	2.7288	3.9051	2.1703	1.0929	3.4255
C6	2.4242	1.4019	1.4026	2.8122	2.4374		4.0327	2.7288	2.1703	3.9051	3.4255	1.0929
Cl7	1.7486	4.5371	2.7288	2.7288	4.0327	4.0327		6.2857	2.8714	2.8714	4.8990	4.8990
Cl8	4.5371	1.7486	4.0327	4.0327	2.7288	2.7288	6.2857		4.8990	4.8990	2.8714	2.8714
H9	2.1666	3.4181	1.0929	3.4255	3.9051	2.1703	2.8714	4.8990		4.3240	4.9980	2.5065
H10	2.1666	3.4181	3.4255	1.0929	2.1703	3.9051	2.8714	4.8990	4.3240		2.5065	4.9980
H11	3.4181	2.1666	3.9051	2.1703	1.0929	3.4255	4.8990	2.8714	4.9980	2.5065		4.3240
H12	3.4181	2.1666	2.1703	3.9051	3.4255	1.0929	4.8990	2.8714	2.5065	4.9980	4.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.623	C1	C3	H9	120.046
C1	C4	C5	119.623	C1	C4	H10	120.046
C2	C5	C4	119.623	C2	C5	H11	120.046
C2	C6	C3	119.623	C2	C6	H12	120.046
C3	C1	C4	120.754	C3	C1	Cl7	119.623
C3	C6	H12	120.331	C4	C1	Cl7	119.623
C4	C5	H11	120.331	C5	C2	C6	120.754
C5	C2	Cl8	119.623	C5	C4	H10	120.331
C6	C2	Cl8	119.623	C6	C3	H9	120.331

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

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