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	hartrees
Energy at 0K	-1915.927630
Energy at 298.15K
HF Energy	-1914.827507
Nuclear repulsion energy	533.810155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2981	4.17
2	A'	1492	1411	5.27
3	A'	1343	1270	10.68
4	A'	1112	1051	9.77
5	A'	870	823	49.22
6	A'	797	753	94.55
7	A'	570	539	15.75
8	A'	394	372	1.63
9	A'	316	299	0.91
10	A'	247	234	0.05
11	A'	157	148	0.51
12	A"	3225	3049	0.29
13	A"	1253	1185	11.09
14	A"	1002	947	50.46
15	A"	772	730	68.77
16	A"	341	322	0.74
17	A"	250	237	0.97
18	A"	116	109	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.284	0.000
C2	-1.260	0.369	0.000
Cl3	-2.046	-1.220	0.000
Cl4	0.860	1.966	0.000
Cl5	0.860	-0.542	1.450
Cl6	0.860	-0.542	-1.450
H7	-1.574	0.906	0.893
H8	-1.574	0.906	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5306	2.7607	1.7832	1.7709	1.7709	2.1400	2.1400
C2	1.5306		1.7735	2.6544	2.7255	2.7255	1.0883	1.0883
Cl3	2.7607	1.7735		4.3131	3.3185	3.3185	2.3542	2.3542
Cl4	1.7832	2.6544	4.3131		2.8972	2.8972	2.8015	2.8015
Cl5	1.7709	2.7255	3.3185	2.8972		2.9009	2.8870	3.6762
Cl6	1.7709	2.7255	3.3185	2.8972	2.9009		3.6762	2.8870
H7	2.1400	1.0883	2.3542	2.8015	2.8870	3.6762		1.7856
H8	2.1400	1.0883	2.3542	2.8015	3.6762	2.8870	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.141	C1	C2	H7	108.418
C1	C2	H8	108.418	C2	C1	Cl4	106.203
C2	C1	Cl5	111.073	C2	C1	Cl6	111.073
Cl3	C2	H7	108.310	Cl3	C2	H8	108.310
Cl4	C1	Cl5	109.208	Cl4	C1	Cl6	109.208
Cl5	C1	Cl6	109.977	H7	C2	H8	110.236

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

using model chemistry: CCSD/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: CCSD/6-31G(2df,p)

States and conformations

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