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	hartrees
Energy at 0K	-1917.518541
Energy at 298.15K
HF Energy	-1917.518541
Nuclear repulsion energy	532.511098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3130	2986	4.84	91.26	0.07	0.13
2	A'	1467	1400	7.54	9.85	0.75	0.85
3	A'	1331	1271	10.61	3.47	0.67	0.80
4	A'	1086	1037	15.92	3.22	0.16	0.27
5	A'	834	796	39.89	20.63	0.45	0.62
6	A'	770	735	158.23	0.41	0.05	0.09
7	A'	563	537	24.06	9.23	0.08	0.15
8	A'	391	373	2.63	10.06	0.17	0.29
9	A'	316	301	1.26	4.28	0.75	0.86
10	A'	246	235	0.08	3.21	0.72	0.83
11	A'	154	147	0.75	0.65	0.67	0.80
12	A"	3204	3058	0.17	60.08	0.75	0.86
13	A"	1246	1189	12.26	5.93	0.75	0.86
14	A"	986	941	66.46	2.07	0.75	0.86
15	A"	732	699	110.73	5.35	0.75	0.86
16	A"	342	326	1.09	2.69	0.75	0.86
17	A"	249	238	0.98	2.13	0.75	0.86
18	A"	113	108	1.27	1.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.279	0.000
C2	-1.252	0.371	0.000
Cl3	-2.063	-1.205	0.000
Cl4	0.864	1.969	0.000
Cl5	0.864	-0.551	1.454
Cl6	0.864	-0.551	-1.454
H7	-1.562	0.915	0.893
H8	-1.562	0.915	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5283	2.7682	1.7903	1.7751	1.7751	2.1380	2.1380
C2	1.5283		1.7721	2.6517	2.7276	2.7276	1.0908	1.0908
Cl3	2.7682	1.7721		4.3177	3.3335	3.3335	2.3543	2.3543
Cl4	1.7903	2.6517	4.3177		2.9091	2.9091	2.7914	2.7914
Cl5	1.7751	2.7276	3.3335	2.9091		2.9084	2.8892	3.6798
Cl6	1.7751	2.7276	3.3335	2.9091	2.9084		3.6798	2.8892
H7	2.1380	1.0908	2.3543	2.7914	2.8892	3.6798		1.7857
H8	2.1380	1.0908	2.3543	2.7914	3.6798	2.8892	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.816	C1	C2	H7	108.277
C1	C2	H8	108.277	C2	C1	Cl4	105.810
C2	C1	Cl5	111.099	C2	C1	Cl6	111.099
Cl3	C2	H7	108.281	Cl3	C2	H8	108.281
Cl4	C1	Cl5	109.356	Cl4	C1	Cl6	109.356
Cl5	C1	Cl6	110.015	H7	C2	H8	109.876

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: HSEh1PBE/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	-0.353
2	C	-0.332
3	Cl	0.000
4	Cl	0.064
5	Cl	0.086
6	Cl	0.086
7	H	0.224
8	H	0.224

	x	y	z	Total
	-0.816	1.339	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	8.160	1.226	0.000
y	1.226	9.979	0.000
z	0.000	0.000	8.589

<r²>	341.380
(<r²>)^1/2	18.476

All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)