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	hartrees
Energy at 0K	-1918.380213
Energy at 298.15K
HF Energy	-1918.380213
Nuclear repulsion energy	531.149299

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'	3096	2988	5.25	95.34	0.04	0.07
2	A'	1465	1414	5.71	4.78	0.75	0.85
3	A'	1294	1249	10.89	3.57	0.43	0.60
4	A'	1054	1017	12.07	2.45	0.23	0.38
5	A'	780	753	24.24	25.19	0.37	0.54
6	A'	723	698	158.72	1.36	0.43	0.60
7	A'	539	521	21.11	13.60	0.04	0.09
8	A'	370	357	2.50	11.51	0.10	0.19
9	A'	297	287	1.05	2.65	0.73	0.84
10	A'	230	222	0.01	1.91	0.60	0.75
11	A'	143	138	0.63	0.60	0.51	0.68
12	A"	3164	3054	0.14	45.81	0.75	0.86
13	A"	1214	1172	13.40	1.57	0.75	0.86
14	A"	960	926	42.78	0.86	0.75	0.86
15	A"	687	663	105.63	5.10	0.75	0.86
16	A"	320	309	1.32	1.57	0.75	0.86
17	A"	233	225	0.65	1.22	0.75	0.86
18	A"	104	100	0.95	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.281	0.000
C2	-1.257	0.378	0.000
Cl3	-2.058	-1.217	0.000
Cl4	0.864	1.978	0.000
Cl5	0.864	-0.550	1.458
Cl6	0.864	-0.550	-1.458
H7	-1.572	0.909	0.894
H8	-1.572	0.909	-0.894

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5258	2.7651	1.8000	1.7814	1.7814	2.1388	2.1388
C2	1.5258		1.7858	2.6566	2.7361	2.7361	1.0868	1.0868
Cl3	2.7651	1.7858		4.3304	3.3334	3.3334	2.3575	2.3575
Cl4	1.8000	2.6566	4.3304		2.9186	2.9186	2.8070	2.8070
Cl5	1.7814	2.7361	3.3334	2.9186		2.9159	2.8955	3.6877
Cl6	1.7814	2.7361	3.3334	2.9186	2.9159		3.6877	2.8955
H7	2.1388	1.0868	2.3575	2.8070	2.8955	3.6877		1.7887
H8	2.1388	1.0868	2.3575	2.8070	3.6877	2.8955	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.993	C1	C2	H7	108.732
C1	C2	H8	108.732	C2	C1	Cl4	105.732
C2	C1	Cl5	111.409	C2	C1	Cl6	111.409
Cl3	C2	H7	107.817	Cl3	C2	H8	107.817
Cl4	C1	Cl5	109.161	Cl4	C1	Cl6	109.161
Cl5	C1	Cl6	109.852	H7	C2	H8	110.759

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

using model chemistry: TPSSh/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	0.781
2	C	0.090
3	Cl	-0.283
4	Cl	-0.348
5	Cl	-0.304
6	Cl	-0.304
7	H	0.184
8	H	0.184

	x	y	z	Total
	-0.710	1.213	0.000	1.405
CHELPG
AIM
ESP

	x	y	z
x	11.987	1.259	0.000
y	1.259	13.090	0.000
z	0.000	0.000	11.860

<r²>	342.684
(<r²>)^1/2	18.512

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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