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	hartrees
Energy at 0K	-1151.156183
Energy at 298.15K	-1151.160396
HF Energy	-1151.156183
Nuclear repulsion energy	443.064703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3126	0.00
2	A_g	1642	1573	0.00
3	A_g	1228	1176	0.00
4	A_g	1120	1072	0.00
5	A_g	753	721	0.00
6	A_g	325	311	0.00
7	A_u	1010	967	0.00
8	A_u	431	413	0.00
9	B_1g	858	822	0.00
10	B_1u	3247	3110	0.51
11	B_1u	1536	1471	104.77
12	B_1u	1117	1070	83.23
13	B_1u	1041	997	94.56
14	B_1u	524	502	41.69
15	B_2g	1004	961	0.00
16	B_2g	731	700	0.00
17	B_2g	300	287	0.00
18	B_2u	3262	3124	1.29
19	B_2u	1442	1381	6.87
20	B_2u	1382	1323	1.24
21	B_2u	1150	1101	5.77
22	B_2u	213	204	1.85
23	B_3g	3248	3111	0.00
24	B_3g	1655	1585	0.00
25	B_3g	1351	1294	0.00
26	B_3g	652	625	0.00
27	B_3g	348	333	0.00
28	B_3u	865	828	75.50
29	B_3u	509	487	24.83
30	B_3u	102	98	1.09

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.186
Cl8	0.000	-3.186
H9	2.150	1.248
H10	-2.150	1.248
H11	-2.150	-1.248
H12	2.150	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7509	1.3918	1.3918	2.4048	2.4048	1.8100	4.5610	2.1542	2.1542	3.3918	3.3918
C2	2.7509		2.4048	2.4048	1.3918	1.3918	4.5610	1.8100	3.3918	3.3918	2.1542	2.1542
C3	1.3918	2.4048		2.4327	2.8058	1.3980	2.7680	4.0705	1.0832	3.4111	3.8890	2.1591
C4	1.3918	2.4048	2.4327		1.3980	2.8058	2.7680	4.0705	3.4111	1.0832	2.1591	3.8890
C5	2.4048	1.3918	2.8058	1.3980		2.4327	4.0705	2.7680	3.8890	2.1591	1.0832	3.4111
C6	2.4048	1.3918	1.3980	2.8058	2.4327		4.0705	2.7680	2.1591	3.8890	3.4111	1.0832
Cl7	1.8100	4.5610	2.7680	2.7680	4.0705	4.0705		6.3710	2.8948	2.8948	4.9271	4.9271
Cl8	4.5610	1.8100	4.0705	4.0705	2.7680	2.7680	6.3710		4.9271	4.9271	2.8948	2.8948
H9	2.1542	3.3918	1.0832	3.4111	3.8890	2.1591	2.8948	4.9271		4.3008	4.9721	2.4951
H10	2.1542	3.3918	3.4111	1.0832	2.1591	3.8890	2.8948	4.9271	4.3008		2.4951	4.9721
H11	3.3918	2.1542	3.8890	2.1591	1.0832	3.4111	4.9271	2.8948	4.9721	2.4951		4.3008
H12	3.3918	2.1542	2.1591	3.8890	3.4111	1.0832	4.9271	2.8948	2.4951	4.9721	4.3008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.080	C1	C3	H9	120.497
C1	C4	C5	119.080	C1	C4	H10	120.497
C2	C5	C4	119.080	C2	C5	H11	120.497
C2	C6	C3	119.080	C2	C6	H12	120.497
C3	C1	C4	121.840	C3	C1	Cl7	119.080
C3	C6	H12	120.423	C4	C1	Cl7	119.080
C4	C5	H11	120.423	C5	C2	C6	121.840
C5	C2	Cl8	119.080	C5	C4	H10	120.423
C6	C2	Cl8	119.080	C6	C3	H9	120.423

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

using model chemistry: B3PW91/6-31G

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	-0.277
2	C	-0.277
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	Cl	0.109
8	Cl	0.109
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

<r²>	477.710
(<r²>)^1/2	21.857

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

using model chemistry: B3PW91/6-31G

States and conformations

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