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	hartrees
Energy at 0K	-1909.412386
Energy at 298.15K
HF Energy	-1909.412386
Nuclear repulsion energy	527.135878

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'	3114	3008	2.96	87.23	0.08	0.14
2	A'	1509	1457	9.56	11.59	0.75	0.85
3	A'	1336	1290	6.27	4.68	0.70	0.82
4	A'	1014	979	13.39	3.56	0.19	0.32
5	A'	761	735	23.50	25.73	0.39	0.56
6	A'	703	679	170.36	0.44	0.74	0.85
7	A'	528	510	27.04	10.96	0.09	0.17
8	A'	367	354	2.93	14.27	0.17	0.29
9	A'	300	290	1.26	5.43	0.75	0.86
10	A'	235	226	0.07	3.97	0.71	0.83
11	A'	149	143	0.98	0.74	0.66	0.79
12	A"	3185	3076	0.48	61.28	0.75	0.86
13	A"	1270	1226	11.80	6.90	0.75	0.86
14	A"	976	943	50.36	2.54	0.75	0.86
15	A"	661	638	131.50	5.69	0.75	0.86
16	A"	331	319	1.12	3.04	0.75	0.86
17	A"	238	230	0.78	3.06	0.75	0.86
18	A"	107	103	1.36	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.290	0.000
C2	-1.273	0.375	0.000
Cl3	-2.038	-1.257	0.000
Cl4	0.861	2.010	0.000
Cl5	0.861	-0.547	1.475
Cl6	0.861	-0.547	-1.475
H7	-1.595	0.902	0.900
H8	-1.595	0.902	-0.900

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5388	2.7734	1.8203	1.7980	1.7980	2.1538	2.1538
C2	1.5388		1.8026	2.6877	2.7527	2.7527	1.0914	1.0914
Cl3	2.7734	1.8026		4.3674	3.3289	3.3289	2.3802	2.3802
Cl4	1.8203	2.6877	4.3674		2.9519	2.9519	2.8407	2.8407
Cl5	1.7980	2.7527	3.3289	2.9519		2.9494	2.9087	3.7107
Cl6	1.7980	2.7527	3.3289	2.9519	2.9494		3.7107	2.9087
H7	2.1538	1.0914	2.3802	2.8407	2.9087	3.7107		1.8001
H8	2.1538	1.0914	2.3802	2.8407	3.7107	2.9087	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.958	C1	C2	H7	108.755
C1	C2	H8	108.755	C2	C1	Cl4	105.983
C2	C1	Cl5	110.933	C2	C1	Cl6	110.933
Cl3	C2	H7	108.136	Cl3	C2	H8	108.136
Cl4	C1	Cl5	109.337	Cl4	C1	Cl6	109.337
Cl5	C1	Cl6	110.213	H7	C2	H8	111.119

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

using model chemistry: TPSSh/3-21G*

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	-0.426
2	C	-0.486
3	Cl	0.009
4	Cl	0.080
5	Cl	0.107
6	Cl	0.107
7	H	0.305
8	H	0.305

	x	y	z	Total
	-0.952	1.372	0.000	1.669
CHELPG
AIM
ESP

	x	y	z
x	7.838	1.349	0.000
y	1.349	10.121	0.000
z	0.000	0.000	8.522

<r²>	347.133
(<r²>)^1/2	18.632

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

using model chemistry: TPSSh/3-21G*

States and conformations

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