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	hartrees
Energy at 0K	-1151.461357
Energy at 298.15K	-1151.465542
HF Energy	-1151.461357
Nuclear repulsion energy	448.611589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3108	0.00
2	A_g	1613	1557	0.00
3	A_g	1197	1155	0.00
4	A_g	1108	1069	0.00
5	A_g	753	727	0.00
6	A_g	329	318	0.00
7	A_u	952	919	0.00
8	A_u	420	405	0.00
9	B_1g	838	809	0.00
10	B_1u	3205	3093	1.43
11	B_1u	1504	1452	100.92
12	B_1u	1103	1064	99.98
13	B_1u	1021	986	57.95
14	B_1u	545	526	35.76
15	B_2g	965	931	0.00
16	B_2g	715	690	0.00
17	B_2g	299	288	0.00
18	B_2u	3219	3106	1.53
19	B_2u	1419	1369	6.77
20	B_2u	1318	1272	0.05
21	B_2u	1124	1085	4.99
22	B_2u	220	213	1.18
23	B_3g	3206	3094	0.00
24	B_3g	1614	1557	0.00
25	B_3g	1313	1267	0.00
26	B_3g	637	614	0.00
27	B_3g	354	342	0.00
28	B_3u	843	814	43.40
29	B_3u	502	484	10.17
30	B_3u	103	100	0.77

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.129
Cl8	0.000	-3.129
H9	2.145	1.245
H10	-2.145	1.245
H11	-2.145	-1.245
H12	2.145	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7591	1.3914	1.3914	2.4033	2.4033	1.7493	4.5084	2.1497	2.1497	3.3896	3.3896
C2	2.7591		2.4033	2.4033	1.3914	1.3914	4.5084	1.7493	3.3896	3.3896	2.1497	2.1497
C3	1.3914	2.4033		2.4236	2.7948	1.3917	2.7181	4.0121	1.0830	3.4018	3.8777	2.1535
C4	1.3914	2.4033	2.4236		1.3917	2.7948	2.7181	4.0121	3.4018	1.0830	2.1535	3.8777
C5	2.4033	1.3914	2.7948	1.3917		2.4236	4.0121	2.7181	3.8777	2.1535	1.0830	3.4018
C6	2.4033	1.3914	1.3917	2.7948	2.4236		4.0121	2.7181	2.1535	3.8777	3.4018	1.0830
Cl7	1.7493	4.5084	2.7181	2.7181	4.0121	4.0121		6.2577	2.8553	2.8553	4.8715	4.8715
Cl8	4.5084	1.7493	4.0121	4.0121	2.7181	2.7181	6.2577		4.8715	4.8715	2.8553	2.8553
H9	2.1497	3.3896	1.0830	3.4018	3.8777	2.1535	2.8553	4.8715		4.2909	4.9607	2.4894
H10	2.1497	3.3896	3.4018	1.0830	2.1535	3.8777	2.8553	4.8715	4.2909		2.4894	4.9607
H11	3.3896	2.1497	3.8777	2.1535	1.0830	3.4018	4.8715	2.8553	4.9607	2.4894		4.2909
H12	3.3896	2.1497	2.1535	3.8777	3.4018	1.0830	4.8715	2.8553	2.4894	4.9607	4.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.432	C1	C3	H9	120.117
C1	C4	C5	119.432	C1	C4	H10	120.117
C2	C5	C4	119.432	C2	C5	H11	120.117
C2	C6	C3	119.432	C2	C6	H12	120.117
C3	C1	C4	121.137	C3	C1	Cl7	119.432
C3	C6	H12	120.452	C4	C1	Cl7	119.432
C4	C5	H11	120.452	C5	C2	C6	121.137
C5	C2	Cl8	119.432	C5	C4	H10	120.452
C6	C2	Cl8	119.432	C6	C3	H9	120.452

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.192
2	C	0.192
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	Cl	-0.168
8	Cl	-0.168
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	464.472
(<r²>)^1/2	21.552

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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