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	hartrees
Energy at 0K	-1908.863568
Energy at 298.15K
HF Energy	-1908.863568
Nuclear repulsion energy	519.983289

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'	3173	3173	3.54	85.09	0.08	0.15
2	A'	1516	1516	16.95	10.69	0.75	0.86
3	A'	1344	1344	3.06	11.91	0.60	0.75
4	A'	1103	1103	14.59	12.08	0.20	0.34
5	A'	805	805	71.06	32.36	0.49	0.66
6	A'	732	732	98.84	4.15	0.24	0.38
7	A'	535	535	23.46	12.30	0.09	0.16
8	A'	366	366	1.80	14.20	0.20	0.34
9	A'	298	298	1.94	6.21	0.75	0.86
10	A'	232	232	0.30	5.35	0.70	0.82
11	A'	150	150	0.99	0.99	0.69	0.81
12	A"	3251	3251	4.94	60.15	0.75	0.86
13	A"	1282	1282	18.16	6.59	0.75	0.86
14	A"	974	974	60.10	5.38	0.75	0.86
15	A"	720	720	100.78	8.01	0.75	0.86
16	A"	337	337	0.72	3.67	0.75	0.86
17	A"	237	237	1.82	3.88	0.75	0.86
18	A"	105	105	2.11	1.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.240	0.301	0.000
C2	-1.267	0.388	0.000
Cl3	-2.050	-1.295	0.000
Cl4	0.868	2.045	0.000
Cl5	0.868	-0.549	1.501
Cl6	0.868	-0.549	-1.501
H7	-1.611	0.894	0.900
H8	-1.611	0.894	-0.900

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5095	2.7915	1.8539	1.8357	1.8357	2.1419	2.1419
C2	1.5095		1.8566	2.7025	2.7728	2.7728	1.0881	1.0881
Cl3	2.7915	1.8566		4.4355	3.3652	3.3652	2.4073	2.4073
Cl4	1.8539	2.7025	4.4355		2.9972	2.9972	2.8774	2.8774
Cl5	1.8357	2.7728	3.3652	2.9972		3.0024	2.9304	3.7404
Cl6	1.8357	2.7728	3.3652	2.9972	3.0024		3.7404	2.9304
H7	2.1419	1.0881	2.4073	2.8774	2.9304	3.7404		1.7998
H8	2.1419	1.0881	2.4073	2.8774	3.7404	2.9304	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	111.640	C1	C2	H7	110.028
C1	C2	H8	110.028	C2	C1	Cl4	106.480
C2	C1	Cl5	111.600	C2	C1	Cl6	111.600
Cl3	C2	H7	106.747	Cl3	C2	H8	106.747
Cl4	C1	Cl5	108.648	Cl4	C1	Cl6	108.648
Cl5	C1	Cl6	109.732	H7	C2	H8	111.582

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

using model chemistry: wB97X-D/3-21G

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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Number	Element	Mulliken
1	C	-0.666
2	C	-0.545
3	Cl	0.054
4	Cl	0.147
5	Cl	0.178
6	Cl	0.178
7	H	0.327
8	H	0.327

	x	y	z	Total
	-1.185	1.694	0.000	2.067
CHELPG
AIM
ESP

	x	y	z
x	6.665	1.466	0.000
y	1.466	9.754	0.000
z	0.000	0.000	7.859

<r²>	356.310
(<r²>)^1/2	18.876

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

using model chemistry: wB97X-D/3-21G

States and conformations

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