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	hartrees
Energy at 0K	-1917.578951
Energy at 298.15K
HF Energy	-1917.208004
Nuclear repulsion energy	532.594274

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'	3133	3133	4.71	75.52	0.07	0.13
2	A'	1474	1474	5.06	7.79	0.75	0.86
3	A'	1318	1318	12.15	2.21	0.59	0.74
4	A'	1079	1079	12.40	1.98	0.23	0.37
5	A'	825	825	35.90	19.47	0.43	0.61
6	A'	763	763	134.15	0.90	0.07	0.12
7	A'	557	557	19.28	10.01	0.06	0.12
8	A'	384	384	2.00	9.21	0.14	0.24
9	A'	311	311	0.93	3.09	0.74	0.85
10	A'	242	242	0.03	2.27	0.68	0.81
11	A'	153	153	0.58	0.55	0.64	0.78
12	A"	3206	3206	0.23	48.76	0.75	0.86
13	A"	1236	1236	11.73	3.65	0.75	0.86
14	A"	980	980	49.30	1.06	0.75	0.86
15	A"	731	731	93.58	5.17	0.75	0.86
16	A"	337	337	1.12	1.77	0.75	0.86
17	A"	245	245	0.84	1.51	0.75	0.86
18	A"	111	111	1.11	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.282	0.000
C2	-1.259	0.371	0.000
Cl3	-2.054	-1.217	0.000
Cl4	0.863	1.971	0.000
Cl5	0.863	-0.545	1.454
Cl6	0.863	-0.545	-1.454
H7	-1.572	0.908	0.892
H8	-1.572	0.908	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5290	2.7642	1.7905	1.7755	1.7755	2.1387	2.1387
C2	1.5290		1.7766	2.6571	2.7303	2.7303	1.0875	1.0875
Cl3	2.7642	1.7766		4.3215	3.3280	3.3280	2.3546	2.3546
Cl4	1.7905	2.6571	4.3215		2.9060	2.9060	2.8032	2.8032
Cl5	1.7755	2.7303	3.3280	2.9060		2.9074	2.8909	3.6806
Cl6	1.7755	2.7303	3.3280	2.9060	2.9074		3.6806	2.8909
H7	2.1387	1.0875	2.3546	2.8032	2.8909	3.6806		1.7849
H8	2.1387	1.0875	2.3546	2.8032	3.6806	2.8909	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.269	C1	C2	H7	108.467
C1	C2	H8	108.467	C2	C1	Cl4	106.077
C2	C1	Cl5	111.210	C2	C1	Cl6	111.210
Cl3	C2	H7	108.169	Cl3	C2	H8	108.169
Cl4	C1	Cl5	109.158	Cl4	C1	Cl6	109.158
Cl5	C1	Cl6	109.922	H7	C2	H8	110.295

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

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