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	hartrees
Energy at 0K	-1918.374299
Energy at 298.15K
HF Energy	-1918.374299
Nuclear repulsion energy	528.192388

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'	3052	3009	6.21	102.82	0.05	0.09
2	A'	1428	1408	5.12	5.67	0.75	0.86
3	A'	1274	1256	11.23	3.48	0.66	0.80
4	A'	1020	1006	15.98	2.98	0.17	0.29
5	A'	750	740	22.10	23.45	0.37	0.54
6	A'	680	671	175.06	0.57	0.75	0.86
7	A'	523	516	26.90	10.02	0.08	0.15
8	A'	360	355	3.34	12.46	0.12	0.22
9	A'	296	292	1.41	4.54	0.74	0.85
10	A'	233	230	0.00	3.08	0.69	0.82
11	A'	149	147	0.69	0.74	0.61	0.76
12	A"	3119	3075	0.11	54.95	0.75	0.86
13	A"	1198	1181	12.01	2.06	0.75	0.86
14	A"	941	928	44.41	1.15	0.75	0.86
15	A"	646	637	126.83	4.30	0.75	0.86
16	A"	327	322	2.68	2.85	0.75	0.86
17	A"	235	231	0.38	2.09	0.75	0.86
18	A"	108	107	0.91	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.278	0.000
C2	-1.257	0.376	0.000
Cl3	-2.079	-1.215	0.000
Cl4	0.871	1.988	0.000
Cl5	0.871	-0.556	1.466
Cl6	0.871	-0.556	-1.466
H7	-1.569	0.913	0.895
H8	-1.569	0.913	-0.895

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5296	2.7834	1.8129	1.7905	1.7905	2.1416	2.1416
C2	1.5296		1.7914	2.6695	2.7467	2.7467	1.0896	1.0896
Cl3	2.7834	1.7914		4.3550	3.3595	3.3595	2.3644	2.3644
Cl4	1.8129	2.6695	4.3550		2.9363	2.9363	2.8130	2.8130
Cl5	1.7905	2.7467	3.3595	2.9363		2.9324	2.9046	3.6996
Cl6	1.7905	2.7467	3.3595	2.9363	2.9324		3.6996	2.9046
H7	2.1416	1.0896	2.3644	2.8130	2.9046	3.6996		1.7905
H8	2.1416	1.0896	2.3644	2.8130	3.6996	2.9046	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.648	C1	C2	H7	108.537
C1	C2	H8	108.537	C2	C1	Cl4	105.687
C2	C1	Cl5	111.398	C2	C1	Cl6	111.398
Cl3	C2	H7	107.810	Cl3	C2	H8	107.810
Cl4	C1	Cl5	109.146	Cl4	C1	Cl6	109.146
Cl5	C1	Cl6	109.942	H7	C2	H8	110.499

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

using model chemistry: B97D3/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	0.053
2	C	-0.071
3	Cl	-0.119
4	Cl	-0.063
5	Cl	-0.042
6	Cl	-0.042
7	H	0.143
8	H	0.143

	x	y	z	Total
	-0.717	1.204	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	10.297	1.371	0.000
y	1.371	11.880	0.000
z	0.000	0.000	10.339

<r²>	346.125
(<r²>)^1/2	18.604

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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