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	hartrees
Energy at 0K	-1916.294667
Energy at 298.15K
HF Energy	-1914.981282
Nuclear repulsion energy	538.520815

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'	3138	2986	5.63	89.18	0.04	0.07
2	A'	1480	1409	7.86	4.35	0.73	0.84
3	A'	1317	1253	7.48	2.62	0.49	0.66
4	A'	1118	1064	8.69	1.60	0.42	0.59
5	A'	858	817	38.21	18.71	0.45	0.62
6	A'	799	760	101.47	2.27	0.07	0.12
7	A'	572	545	13.61	11.57	0.04	0.07
8	A'	395	376	1.33	8.45	0.10	0.18
9	A'	316	301	0.73	1.91	0.73	0.85
10	A'	247	235	0.02	1.60	0.58	0.74
11	A'	157	149	0.45	0.49	0.55	0.71
12	A"	3196	3041	0.64	39.57	0.75	0.86
13	A"	1250	1189	11.26	1.66	0.75	0.86
14	A"	989	941	46.10	1.21	0.75	0.86
15	A"	760	724	69.37	4.57	0.75	0.86
16	A"	342	325	0.77	1.18	0.75	0.86
17	A"	251	239	0.64	1.00	0.75	0.86
18	A"	115	110	0.87	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.285	0.000
C2	-1.245	0.367	0.000
Cl3	-2.011	-1.218	0.000
Cl4	0.847	1.958	0.000
Cl5	0.847	-0.538	1.441
Cl6	0.847	-0.538	-1.441
H7	-1.557	0.900	0.890
H8	-1.557	0.900	-0.890

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5108	2.7264	1.7712	1.7592	1.7592	2.1175	2.1175
C2	1.5108		1.7600	2.6283	2.6966	2.6966	1.0838	1.0838
Cl3	2.7264	1.7600		4.2722	3.2721	3.2721	2.3424	2.3424
Cl4	1.7712	2.6283	4.2722		2.8817	2.8817	2.7726	2.7726
Cl5	1.7592	2.6966	3.2721	2.8817		2.8823	2.8546	3.6443
Cl6	1.7592	2.6966	3.2721	2.8817	2.8823		3.6443	2.8546
H7	2.1175	1.0838	2.3424	2.7726	2.8546	3.6443		1.7807
H8	2.1175	1.0838	2.3424	2.7726	3.6443	2.8546	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.707	C1	C2	H7	108.269
C1	C2	H8	108.269	C2	C1	Cl4	106.145
C2	C1	Cl5	110.876	C2	C1	Cl6	110.876
Cl3	C2	H7	108.564	Cl3	C2	H8	108.564
Cl4	C1	Cl5	109.424	Cl4	C1	Cl6	109.424
Cl5	C1	Cl6	110.010	H7	C2	H8	110.473

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

using model chemistry: MP2=FULL/aug-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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All results from a given calculation for CH2ClCCl3 (1,1,1,2-tetrachloroethane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

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