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	hartrees
Energy at 0K	-1917.660409
Energy at 298.15K
HF Energy	-1917.309158
Nuclear repulsion energy	530.705381

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'	3131	3131	5.99	89.58	0.07	0.13
2	A'	1469	1469	4.83	6.81	0.69	0.82
3	A'	1350	1350	14.21	3.01	0.69	0.82
4	A'	1080	1080	12.55	2.58	0.23	0.37
5	A'	824	824	41.78	24.60	0.46	0.63
6	A'	753	753	149.99	0.64	0.03	0.07
7	A'	554	554	21.63	8.57	0.13	0.23
8	A'	386	386	1.95	10.97	0.17	0.29
9	A'	315	315	0.97	5.04	0.75	0.86
10	A'	248	248	0.00	3.74	0.71	0.83
11	A'	157	157	0.67	0.75	0.67	0.80
12	A"	3200	3200	0.01	56.82	0.75	0.86
13	A"	1260	1260	9.91	3.49	0.75	0.86
14	A"	995	995	62.59	1.72	0.75	0.86
15	A"	724	724	111.40	5.96	0.75	0.86
16	A"	344	344	1.64	3.62	0.75	0.86
17	A"	252	252	0.45	2.40	0.75	0.86
18	A"	117	117	1.06	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.281	0.000
C2	-1.251	0.371	0.000
Cl3	-2.068	-1.214	0.000
Cl4	0.866	1.978	0.000
Cl5	0.866	-0.551	1.460
Cl6	0.866	-0.551	-1.460
H7	-1.565	0.907	0.892
H8	-1.565	0.907	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5276	2.7783	1.7978	1.7819	1.7819	2.1372	2.1372
C2	1.5276		1.7830	2.6582	2.7323	2.7323	1.0866	1.0866
Cl3	2.7783	1.7830		4.3358	3.3439	3.3439	2.3550	2.3550
Cl4	1.7978	2.6582	4.3358		2.9206	2.9206	2.8022	2.8022
Cl5	1.7819	2.7323	3.3439	2.9206		2.9205	2.8910	3.6833
Cl6	1.7819	2.7323	3.3439	2.9206	2.9205		3.6833	2.8910
H7	2.1372	1.0866	2.3550	2.8022	2.8910	3.6833		1.7836
H8	2.1372	1.0866	2.3550	2.8022	3.6833	2.8910	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.889	C1	C2	H7	108.495
C1	C2	H8	108.495	C2	C1	Cl4	105.853
C2	C1	Cl5	111.060	C2	C1	Cl6	111.060
Cl3	C2	H7	107.820	Cl3	C2	H8	107.820
Cl4	C1	Cl5	109.349	Cl4	C1	Cl6	109.349
Cl5	C1	Cl6	110.065	H7	C2	H8	110.311

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)