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	hartrees
Energy at 0K	-1918.443136
Energy at 298.15K
HF Energy	-1918.443136
Nuclear repulsion energy	533.339262

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'	3133	2998	4.50	99.89	0.06	0.11
2	A'	1458	1396	6.81	6.46	0.72	0.84
3	A'	1323	1266	11.17	2.58	0.53	0.69
4	A'	1087	1040	14.98	3.80	0.18	0.30
5	A'	822	786	37.81	22.75	0.47	0.64
6	A'	760	727	153.46	0.50	0.12	0.21
7	A'	558	534	22.40	8.87	0.10	0.18
8	A'	383	367	2.37	10.32	0.18	0.31
9	A'	308	295	1.30	4.39	0.75	0.86
10	A'	238	227	0.05	3.23	0.71	0.83
11	A'	147	141	0.75	0.61	0.64	0.78
12	A"	3205	3067	0.20	55.12	0.75	0.86
13	A"	1236	1182	13.44	4.35	0.75	0.86
14	A"	978	936	58.75	0.60	0.75	0.86
15	A"	721	690	107.36	7.01	0.75	0.86
16	A"	335	320	0.95	2.83	0.75	0.86
17	A"	242	232	0.81	2.04	0.75	0.86
18	A"	108	103	1.22	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.281	0.000
C2	-1.248	0.374	0.000
Cl3	-2.049	-1.212	0.000
Cl4	0.859	1.971	0.000
Cl5	0.859	-0.549	1.454
Cl6	0.859	-0.549	-1.454
H7	-1.561	0.909	0.890
H8	-1.561	0.909	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5182	2.7559	1.7909	1.7752	1.7752	2.1284	2.1284
C2	1.5182		1.7762	2.6443	2.7208	2.7208	1.0846	1.0846
Cl3	2.7559	1.7762		4.3115	3.3182	3.3182	2.3506	2.3506
Cl4	1.7909	2.6443	4.3115		2.9092	2.9092	2.7891	2.7891
Cl5	1.7752	2.7208	3.3182	2.9092		2.9071	2.8809	3.6707
Cl6	1.7752	2.7208	3.3182	2.9092	2.9071		3.6707	2.8809
H7	2.1284	1.0846	2.3506	2.7891	2.8809	3.6707		1.7798
H8	2.1284	1.0846	2.3506	2.7891	3.6707	2.8809	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.322	C1	C2	H7	108.570
C1	C2	H8	108.570	C2	C1	Cl4	105.792
C2	C1	Cl5	111.172	C2	C1	Cl6	111.172
Cl3	C2	H7	108.055	Cl3	C2	H8	108.055
Cl4	C1	Cl5	109.332	Cl4	C1	Cl6	109.332
Cl5	C1	Cl6	109.935	H7	C2	H8	110.260

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

using model chemistry: B1B95/TZVP

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	-0.082
2	C	-0.277
3	Cl	-0.065
4	Cl	-0.007
5	Cl	0.018
6	Cl	0.018
7	H	0.198
8	H	0.198

	x	y	z	Total
	-0.770	1.313	0.000	1.522
CHELPG
AIM
ESP

	x	y	z
x	8.967	1.193	0.000
y	1.193	10.859	0.000
z	0.000	0.000	9.422

<r²>	340.121
(<r²>)^1/2	18.442

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

using model chemistry: B1B95/TZVP

States and conformations

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