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	hartrees
Energy at 0K	-1897.210626
Energy at 298.15K
HF Energy	-1897.210626
Nuclear repulsion energy	517.607820

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'	3377	3377	7.53	42.95	0.12	0.21
2	A'	1592	1592	2.23	11.81	0.75	0.86
3	A'	1400	1400	6.89	4.92	0.25	0.40
4	A'	1147	1147	23.91	4.84	0.19	0.32
5	A'	943	943	68.85	15.98	0.55	0.71
6	A'	866	866	73.64	2.58	0.22	0.36
7	A'	569	569	24.53	11.59	0.06	0.11
8	A'	386	386	5.06	7.37	0.24	0.39
9	A'	301	301	4.79	3.95	0.74	0.85
10	A'	229	229	1.11	3.51	0.69	0.82
11	A'	140	140	0.83	0.61	0.68	0.81
12	A"	3499	3499	9.38	33.31	0.75	0.86
13	A"	1301	1301	30.82	7.47	0.75	0.86
14	A"	1037	1037	58.81	2.77	0.75	0.86
15	A"	825	825	58.67	7.35	0.75	0.86
16	A"	320	320	0.08	2.64	0.75	0.86
17	A"	230	230	3.24	2.07	0.75	0.86
18	A"	89	89	2.82	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.299	0.000
C2	-1.302	0.376	0.000
Cl3	-2.080	-1.270	0.000
Cl4	0.879	2.042	0.000
Cl5	0.879	-0.559	1.504
Cl6	0.879	-0.559	-1.504
H7	-1.630	0.917	0.906
H8	-1.630	0.917	-0.906

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5725	2.8251	1.8462	1.8361	1.8361	2.1927	2.1927
C2	1.5725		1.8204	2.7446	2.8092	2.8092	1.1055	1.1055
Cl3	2.8251	1.8204		4.4414	3.3948	3.3948	2.4100	2.4100
Cl4	1.8462	2.7446	4.4414		3.0043	3.0043	2.8950	2.8950
Cl5	1.8361	2.8092	3.3948	3.0043		3.0078	2.9719	3.7793
Cl6	1.8361	2.8092	3.3948	3.0043	3.0078		3.7793	2.9719
H7	2.1927	1.1055	2.4100	2.8950	2.9719	3.7793		1.8121
H8	2.1927	1.1055	2.4100	2.8950	3.7793	2.9719	1.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.539	C1	C2	H7	108.673
C1	C2	H8	108.673	C2	C1	Cl4	106.528
C2	C1	Cl5	110.770	C2	C1	Cl6	110.770
Cl3	C2	H7	108.429	Cl3	C2	H8	108.429
Cl4	C1	Cl5	109.353	Cl4	C1	Cl6	109.353
Cl5	C1	Cl6	109.990	H7	C2	H8	110.088

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

using model chemistry: wB97X-D/STO-3G

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	0.105
2	C	-0.097
3	Cl	-0.100
4	Cl	-0.071
5	Cl	-0.057
6	Cl	-0.057
7	H	0.139
8	H	0.139

	x	y	z	Total
	-1.228	1.663	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	3.213	0.892	0.000
y	0.892	5.710	0.000
z	0.000	0.000	4.459

<r²>	356.997
(<r²>)^1/2	18.894

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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