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	hartrees
Energy at 0K	-1908.038727
Energy at 298.15K
HF Energy	-1908.038727
Nuclear repulsion energy	515.195312

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'	3069	3041	2.90	99.41	0.08	0.14
2	A'	1452	1439	12.86	11.02	0.73	0.84
3	A'	1266	1254	4.45	14.61	0.57	0.73
4	A'	1064	1054	21.70	21.24	0.25	0.40
5	A'	719	713	61.87	39.76	0.39	0.56
6	A'	674	667	153.07	1.84	0.22	0.36
7	A'	501	497	31.07	12.54	0.07	0.13
8	A'	341	338	2.64	17.62	0.17	0.29
9	A'	282	280	1.75	6.82	0.75	0.86
10	A'	218	216	0.14	5.88	0.72	0.84
11	A'	140	139	1.17	1.16	0.65	0.79
12	A"	3147	3119	2.22	67.19	0.75	0.86
13	A"	1216	1205	20.60	5.37	0.75	0.86
14	A"	921	912	59.59	5.76	0.75	0.86
15	A"	650	644	144.50	5.23	0.75	0.86
16	A"	321	318	1.24	3.94	0.75	0.86
17	A"	222	220	1.20	4.49	0.75	0.86
18	A"	102	101	1.65	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.241	0.298	0.000
C2	-1.267	0.398	0.000
Cl3	-2.062	-1.305	0.000
Cl4	0.871	2.071	0.000
Cl5	0.871	-0.559	1.518
Cl6	0.871	-0.559	-1.518
H7	-1.612	0.905	0.911
H8	-1.612	0.905	-0.911

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5120	2.8061	1.8815	1.8536	1.8536	2.1524	2.1524
C2	1.5120		1.8786	2.7156	2.7917	2.7917	1.0980	1.0980
Cl3	2.8061	1.8786		4.4721	3.3859	3.3859	2.4321	2.4321
Cl4	1.8815	2.7156	4.4721		3.0367	3.0367	2.8906	2.8906
Cl5	1.8536	2.7917	3.3859	3.0367		3.0359	2.9462	3.7695
Cl6	1.8536	2.7917	3.3859	3.0367	3.0359		3.7695	2.9462
H7	2.1524	1.0980	2.4321	2.8906	2.9462	3.7695		1.8213
H8	2.1524	1.0980	2.4321	2.8906	3.7695	2.9462	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.247	C1	C2	H7	110.098
C1	C2	H8	110.098	C2	C1	Cl4	105.793
C2	C1	Cl5	111.690	C2	C1	Cl6	111.690
Cl3	C2	H7	106.626	Cl3	C2	H8	106.626
Cl4	C1	Cl5	108.780	Cl4	C1	Cl6	108.780
Cl5	C1	Cl6	109.950	H7	C2	H8	112.061

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

using model chemistry: PBEPBE/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	-0.645
2	C	-0.529
3	Cl	0.053
4	Cl	0.136
5	Cl	0.175
6	Cl	0.175
7	H	0.317
8	H	0.317

	x	y	z	Total
	-1.129	1.563	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	7.409	1.707	0.000
y	1.707	10.431	0.000
z	0.000	0.000	8.387

<r²>	361.713
(<r²>)^1/2	19.019

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

using model chemistry: PBEPBE/3-21G

States and conformations

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