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	hartrees
Energy at 0K	-1917.462724
Energy at 298.15K
HF Energy	-1917.185166
Nuclear repulsion energy	530.469716

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'	3154	2991	5.01	82.65	0.08	0.15
2	A'	1508	1430	6.02	10.34	0.75	0.86
3	A'	1364	1294	13.80	3.29	0.67	0.80
4	A'	1084	1028	13.71	2.91	0.18	0.31
5	A'	834	791	39.85	21.66	0.46	0.63
6	A'	762	723	143.71	0.59	0.04	0.08
7	A'	558	529	22.95	9.36	0.10	0.18
8	A'	388	368	2.36	10.61	0.17	0.29
9	A'	315	298	1.12	4.55	0.75	0.86
10	A'	246	234	0.07	3.27	0.71	0.83
11	A'	155	147	0.72	0.66	0.67	0.80
12	A"	3225	3058	0.02	57.66	0.75	0.86
13	A"	1270	1205	10.68	6.47	0.75	0.86
14	A"	1006	954	58.08	1.93	0.75	0.86
15	A"	732	695	107.05	6.15	0.75	0.86
16	A"	342	324	1.02	2.75	0.75	0.86
17	A"	250	237	0.94	2.12	0.75	0.86
18	A"	114	108	1.27	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.280	0.000
C2	-1.256	0.372	0.000
Cl3	-2.072	-1.212	0.000
Cl4	0.868	1.976	0.000
Cl5	0.868	-0.551	1.460
Cl6	0.868	-0.551	-1.460
H7	-1.567	0.913	0.892
H8	-1.567	0.913	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5321	2.7798	1.7975	1.7821	1.7821	2.1408	2.1408
C2	1.5321		1.7813	2.6620	2.7375	2.7375	1.0887	1.0887
Cl3	2.7798	1.7813		4.3368	3.3485	3.3485	2.3593	2.3593
Cl4	1.7975	2.6620	4.3368		2.9189	2.9189	2.8023	2.8023
Cl5	1.7821	2.7375	3.3485	2.9189		2.9200	2.8976	3.6883
Cl6	1.7821	2.7375	3.3485	2.9189	2.9200		3.6883	2.8976
H7	2.1408	1.0887	2.3593	2.8023	2.8976	3.6883		1.7833
H8	2.1408	1.0887	2.3593	2.8023	3.6883	2.8976	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.848	C1	C2	H7	108.350
C1	C2	H8	108.350	C2	C1	Cl4	105.885
C2	C1	Cl5	111.152	C2	C1	Cl6	111.152
Cl3	C2	H7	108.147	Cl3	C2	H8	108.147
Cl4	C1	Cl5	109.260	Cl4	C1	Cl6	109.260
Cl5	C1	Cl6	110.022	H7	C2	H8	109.970

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

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*

States and conformations

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