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	hartrees
Energy at 0K	-1918.206068
Energy at 298.15K
HF Energy	-1918.206068
Nuclear repulsion energy	532.151886

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'	3136	2985	4.79	93.07	0.05	0.10
2	A'	1465	1395	7.86	6.74	0.75	0.86
3	A'	1337	1273	10.35	3.97	0.50	0.67
4	A'	1083	1031	14.00	3.26	0.19	0.32
5	A'	832	792	39.49	21.52	0.44	0.61
6	A'	766	730	152.97	0.95	0.17	0.30
7	A'	561	534	21.63	11.67	0.06	0.12
8	A'	390	371	2.31	10.22	0.16	0.27
9	A'	315	299	1.16	3.99	0.73	0.84
10	A'	245	233	0.07	2.64	0.65	0.79
11	A'	153	146	0.66	0.64	0.62	0.76
12	A"	3211	3056	0.48	53.26	0.75	0.86
13	A"	1248	1188	12.32	4.04	0.75	0.86
14	A"	988	940	63.00	1.35	0.75	0.86
15	A"	730	695	103.83	5.39	0.75	0.86
16	A"	341	325	1.24	2.50	0.75	0.86
17	A"	248	236	0.90	1.79	0.75	0.86
18	A"	111	106	1.20	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.252	0.372	0.000
Cl3	-2.068	-1.203	0.000
Cl4	0.866	1.969	0.000
Cl5	0.866	-0.551	1.455
Cl6	0.866	-0.551	-1.455
H7	-1.563	0.914	0.892
H8	-1.563	0.914	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5291	2.7721	1.7907	1.7759	1.7759	2.1390	2.1390
C2	1.5291		1.7739	2.6523	2.7297	2.7297	1.0895	1.0895
Cl3	2.7721	1.7739		4.3209	3.3392	3.3392	2.3528	2.3528
Cl4	1.7907	2.6523	4.3209		2.9097	2.9097	2.7937	2.7937
Cl5	1.7759	2.7297	3.3392	2.9097		2.9093	2.8918	3.6813
Cl6	1.7759	2.7297	3.3392	2.9097	2.9093		3.6813	2.8918
H7	2.1390	1.0895	2.3528	2.7937	2.8918	3.6813		1.7839
H8	2.1390	1.0895	2.3528	2.7937	3.6813	2.8918	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.920	C1	C2	H7	108.375
C1	C2	H8	108.375	C2	C1	Cl4	105.788
C2	C1	Cl5	111.145	C2	C1	Cl6	111.145
Cl3	C2	H7	108.118	Cl3	C2	H8	108.118
Cl4	C1	Cl5	109.334	Cl4	C1	Cl6	109.334
Cl5	C1	Cl6	109.989	H7	C2	H8	109.903

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.133
2	C	-0.632
3	Cl	0.088
4	Cl	0.071
5	Cl	0.049
6	Cl	0.049
7	H	0.254
8	H	0.254

	x	y	z	Total
	-0.801	1.328	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	9.860	1.184	0.000
y	1.184	11.329	0.000
z	0.000	0.000	10.133

<r²>	342.174
(<r²>)^1/2	18.498

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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