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	hartrees
Energy at 0K	-1917.653858
Energy at 298.15K
HF Energy	-1917.306438
Nuclear repulsion energy	530.664313

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'	3137	3137	6.38	86.74	0.08	0.14
2	A'	1488	1488	5.94	7.36	0.69	0.81
3	A'	1364	1364	13.76	3.04	0.71	0.83
4	A'	1081	1081	12.30	2.67	0.21	0.35
5	A'	823	823	42.59	25.09	0.46	0.63
6	A'	752	752	149.71	0.67	0.03	0.07
7	A'	554	554	21.80	8.57	0.13	0.23
8	A'	386	386	1.97	11.01	0.17	0.29
9	A'	315	315	0.98	5.07	0.75	0.86
10	A'	248	248	0.00	3.76	0.71	0.83
11	A'	157	157	0.71	0.75	0.67	0.81
12	A"	3207	3207	0.02	57.69	0.75	0.86
13	A"	1276	1276	9.39	3.86	0.75	0.86
14	A"	1002	1002	63.42	1.75	0.75	0.86
15	A"	724	724	112.38	6.07	0.75	0.86
16	A"	343	343	1.66	3.61	0.75	0.86
17	A"	253	253	0.47	2.40	0.75	0.86
18	A"	117	117	1.10	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.281	0.000
C2	-1.251	0.372	0.000
Cl3	-2.069	-1.213	0.000
Cl4	0.866	1.978	0.000
Cl5	0.866	-0.551	1.460
Cl6	0.866	-0.551	-1.460
H7	-1.566	0.908	0.891
H8	-1.566	0.908	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5274	2.7786	1.7981	1.7818	1.7818	2.1382	2.1382
C2	1.5274		1.7840	2.6574	2.7323	2.7323	1.0865	1.0865
Cl3	2.7786	1.7840		4.3361	3.3444	3.3444	2.3555	2.3555
Cl4	1.7981	2.6574	4.3361		2.9207	2.9207	2.8022	2.8022
Cl5	1.7818	2.7323	3.3444	2.9207		2.9206	2.8928	3.6839
Cl6	1.7818	2.7323	3.3444	2.9207	2.9206		3.6839	2.8928
H7	2.1382	1.0865	2.3555	2.8022	2.8928	3.6839		1.7814
H8	2.1382	1.0865	2.3555	2.8022	3.6839	2.8928	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.869	C1	C2	H7	108.599
C1	C2	H8	108.599	C2	C1	Cl4	105.804
C2	C1	Cl5	111.079	C2	C1	Cl6	111.079
Cl3	C2	H7	107.809	Cl3	C2	H8	107.809
Cl4	C1	Cl5	109.344	Cl4	C1	Cl6	109.344
Cl5	C1	Cl6	110.081	H7	C2	H8	110.133

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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