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	hartrees
Energy at 0K	-1917.283374
Energy at 298.15K
HF Energy	-1917.283374
Nuclear repulsion energy	526.892605

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'	3048	2998	4.89	95.69	0.07	0.13
2	A'	1433	1409	6.53	10.65	0.74	0.85
3	A'	1289	1268	12.14	4.98	0.64	0.78
4	A'	1034	1017	18.76	5.35	0.16	0.28
5	A'	776	763	28.49	22.23	0.39	0.56
6	A'	710	699	186.97	0.35	0.75	0.86
7	A'	533	524	28.53	9.87	0.08	0.14
8	A'	369	363	3.44	12.40	0.15	0.26
9	A'	301	296	1.50	4.92	0.75	0.86
10	A'	235	231	0.04	3.63	0.72	0.84
11	A'	147	145	0.82	0.78	0.65	0.79
12	A"	3117	3065	0.01	64.50	0.75	0.86
13	A"	1207	1188	11.50	6.05	0.75	0.86
14	A"	950	935	62.00	2.35	0.75	0.86
15	A"	672	661	135.51	4.31	0.75	0.86
16	A"	329	323	1.73	2.99	0.75	0.86
17	A"	237	233	0.68	2.53	0.75	0.86
18	A"	109	107	1.08	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.278	0.000
C2	-1.258	0.376	0.000
Cl3	-2.087	-1.211	0.000
Cl4	0.873	1.992	0.000
Cl5	0.873	-0.560	1.470
Cl6	0.873	-0.560	-1.470
H7	-1.570	0.925	0.901
H8	-1.570	0.925	-0.901

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5374	2.7933	1.8147	1.7944	1.7944	2.1533	2.1533
C2	1.5374		1.7909	2.6742	2.7532	2.7532	1.0998	1.0998
Cl3	2.7933	1.7909		4.3612	3.3686	3.3686	2.3757	2.3757
Cl4	1.8147	2.6742	4.3612		2.9449	2.9449	2.8132	2.8132
Cl5	1.7944	2.7532	3.3686	2.9449		2.9403	2.9150	3.7139
Cl6	1.7944	2.7532	3.3686	2.9449	2.9403		3.7139	2.9150
H7	2.1533	1.0998	2.3757	2.8132	2.9150	3.7139		1.8012
H8	2.1533	1.0998	2.3757	2.8132	3.7139	2.9150	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.900	C1	C2	H7	108.332
C1	C2	H8	108.332	C2	C1	Cl4	105.534
C2	C1	Cl5	111.214	C2	C1	Cl6	111.214
Cl3	C2	H7	108.147	Cl3	C2	H8	108.147
Cl4	C1	Cl5	109.366	Cl4	C1	Cl6	109.366
Cl5	C1	Cl6	110.031	H7	C2	H8	109.953

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

using model chemistry: PBEPBEultrafine/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	-0.332
2	C	-0.395
3	Cl	0.003
4	Cl	0.059
5	Cl	0.084
6	Cl	0.084
7	H	0.249
8	H	0.249

	x	y	z	Total
	-0.802	1.285	0.000	1.515
CHELPG
AIM
ESP

	x	y	z
x	8.594	1.366	0.000
y	1.366	10.439	0.000
z	0.000	0.000	8.956

<r²>	347.782
(<r²>)^1/2	18.649

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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