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	hartrees
Energy at 0K	-1917.622035
Energy at 298.15K
HF Energy	-1917.622035
Nuclear repulsion energy	534.732863

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'	3110	2991	5.76	93.55	0.03	0.07
2	A'	1451	1395	8.15	4.59	0.75	0.85
3	A'	1304	1253	7.66	3.05	0.42	0.59
4	A'	1084	1043	11.80	1.99	0.24	0.39
5	A'	826	794	31.92	20.92	0.41	0.58
6	A'	767	737	135.41	1.47	0.19	0.32
7	A'	561	539	17.56	12.84	0.04	0.07
8	A'	386	371	1.97	9.54	0.10	0.18
9	A'	309	297	0.86	2.24	0.73	0.84
10	A'	240	231	0.02	1.76	0.59	0.74
11	A'	150	145	0.52	0.55	0.52	0.68
12	A"	3179	3056	0.44	43.38	0.75	0.86
13	A"	1225	1178	12.83	1.60	0.75	0.86
14	A"	970	933	49.83	1.11	0.75	0.86
15	A"	727	699	87.58	4.74	0.75	0.86
16	A"	334	321	1.26	1.39	0.75	0.86
17	A"	243	233	0.73	1.07	0.75	0.86
18	A"	108	104	0.94	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.280	0.000
C2	-1.251	0.371	0.000
Cl3	-2.050	-1.207	0.000
Cl4	0.860	1.961	0.000
Cl5	0.860	-0.546	1.447
Cl6	0.860	-0.546	-1.447
H7	-1.564	0.909	0.892
H8	-1.564	0.909	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5207	2.7528	1.7830	1.7688	1.7688	2.1313	2.1313
C2	1.5207		1.7683	2.6434	2.7188	2.7188	1.0876	1.0876
Cl3	2.7528	1.7683		4.3019	3.3165	3.3165	2.3472	2.3472
Cl4	1.7830	2.6434	4.3019		2.8949	2.8949	2.7890	2.7890
Cl5	1.7688	2.7188	3.3165	2.8949		2.8946	2.8811	3.6693
Cl6	1.7688	2.7188	3.3165	2.8949	2.8946		3.6693	2.8811
H7	2.1313	1.0876	2.3472	2.7890	2.8811	3.6693		1.7837
H8	2.1313	1.0876	2.3472	2.7890	3.6693	2.8811	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.427	C1	C2	H7	108.452
C1	C2	H8	108.452	C2	C1	Cl4	106.014
C2	C1	Cl5	111.264	C2	C1	Cl6	111.264
Cl3	C2	H7	108.165	Cl3	C2	H8	108.165
Cl4	C1	Cl5	109.188	Cl4	C1	Cl6	109.188
Cl5	C1	Cl6	109.821	H7	C2	H8	110.167

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.679
2	C	-0.215
3	Cl	-0.222
4	Cl	-0.291
5	Cl	-0.253
6	Cl	-0.253
7	H	0.278
8	H	0.278

	x	y	z	Total
	-0.706	1.204	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	11.742	1.174	0.000
y	1.174	12.785	0.000
z	0.000	0.000	11.634

<r²>	338.766
(<r²>)^1/2	18.406

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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