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	hartrees
Energy at 0K	-1918.129125
Energy at 298.15K
HF Energy	-1918.129125
Nuclear repulsion energy	532.759179

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'	3101	2993	5.62	93.51	0.04	0.07
2	A'	1451	1400	7.62	4.66	0.75	0.85
3	A'	1300	1254	8.33	3.32	0.42	0.59
4	A'	1068	1030	12.20	2.24	0.20	0.33
5	A'	808	780	28.39	22.32	0.39	0.56
6	A'	746	720	142.70	1.32	0.30	0.46
7	A'	552	532	18.76	13.01	0.04	0.08
8	A'	380	366	2.14	10.39	0.10	0.18
9	A'	306	295	0.88	2.47	0.73	0.84
10	A'	237	229	0.01	1.84	0.59	0.74
11	A'	149	144	0.54	0.58	0.51	0.68
12	A"	3168	3058	0.34	43.69	0.75	0.86
13	A"	1221	1178	12.55	1.58	0.75	0.86
14	A"	964	930	47.72	1.02	0.75	0.86
15	A"	708	683	94.00	4.80	0.75	0.86
16	A"	331	319	1.48	1.49	0.75	0.86
17	A"	240	232	0.67	1.14	0.75	0.86
18	A"	106	103	0.94	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.279	0.000
C2	-1.253	0.373	0.000
Cl3	-2.062	-1.207	0.000
Cl4	0.865	1.967	0.000
Cl5	0.865	-0.549	1.452
Cl6	0.865	-0.549	-1.452
H7	-1.566	0.910	0.891
H8	-1.566	0.910	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5229	2.7634	1.7909	1.7752	1.7752	2.1339	2.1339
C2	1.5229		1.7752	2.6509	2.7279	2.7279	1.0871	1.0871
Cl3	2.7634	1.7752		4.3181	3.3332	3.3332	2.3506	2.3506
Cl4	1.7909	2.6509	4.3181		2.9053	2.9053	2.7963	2.7963
Cl5	1.7752	2.7279	3.3332	2.9053		2.9047	2.8899	3.6783
Cl6	1.7752	2.7279	3.3332	2.9053	2.9047		3.6783	2.8899
H7	2.1339	1.0871	2.3506	2.7963	2.8899	3.6783		1.7828
H8	2.1339	1.0871	2.3506	2.7963	3.6783	2.8899	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.616	C1	C2	H7	108.533
C1	C2	H8	108.533	C2	C1	Cl4	105.967
C2	C1	Cl5	111.374	C2	C1	Cl6	111.374
Cl3	C2	H7	107.994	Cl3	C2	H8	107.994
Cl4	C1	Cl5	109.111	Cl4	C1	Cl6	109.111
Cl5	C1	Cl6	109.792	H7	C2	H8	110.156

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

using model chemistry: B3PW91/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	0.783
2	C	-0.149
3	Cl	-0.250
4	Cl	-0.328
5	Cl	-0.291
6	Cl	-0.291
7	H	0.263
8	H	0.263

	x	y	z	Total
	-0.704	1.201	0.000	1.392
CHELPG
AIM
ESP

	x	y	z
x	11.846	1.205	0.000
y	1.205	12.894	0.000
z	0.000	0.000	11.726

<r²>	341.041
(<r²>)^1/2	18.467

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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