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	hartrees
Energy at 0K	-137.149177
Energy at 298.15K
HF Energy	-137.149177
Nuclear repulsion energy	157.868870

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'	3146	3023	3.82	124.56	0.05	0.09
2	A'	1476	1419	9.31	7.45	0.75	0.86
3	A'	1330	1279	4.00	8.58	0.50	0.67
4	A'	1090	1047	18.32	17.53	0.19	0.32
5	A'	752	723	41.09	36.46	0.39	0.56
6	A'	682	656	141.89	0.81	0.07	0.14
7	A'	510	490	32.75	14.42	0.12	0.21
8	A'	351	337	2.72	17.96	0.19	0.32
9	A'	292	280	1.45	9.14	0.74	0.85
10	A'	226	217	0.11	7.02	0.68	0.81
11	A'	143	138	1.11	1.20	0.66	0.80
12	A"	3231	3105	0.09	60.83	0.75	0.86
13	A"	1237	1189	21.73	6.04	0.75	0.86
14	A"	980	942	54.96	2.60	0.75	0.86
15	A"	663	637	114.34	8.79	0.75	0.86
16	A"	327	314	2.02	5.79	0.75	0.86
17	A"	231	222	1.35	4.17	0.75	0.86
18	A"	102	98	1.89	2.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.254	0.287	0.000
C2	-1.271	0.390	0.000
Cl3	-2.121	-1.269	0.000
Cl4	0.889	2.053	0.000
Cl5	0.889	-0.565	1.512
Cl6	0.889	-0.565	-1.512
H7	-1.607	0.908	0.899
H8	-1.607	0.908	-0.899

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5282	2.8388	1.8769	1.8480	1.8480	2.1575	2.1575
C2	1.5282		1.8638	2.7263	2.8042	2.8042	1.0905	1.0905
Cl3	2.8388	1.8638		4.4828	3.4412	3.4412	2.4105	2.4105
Cl4	1.8769	2.7263	4.4828		3.0229	3.0229	2.8896	2.8896
Cl5	1.8480	2.8042	3.4412	3.0229		3.0237	2.9622	3.7697
Cl6	1.8480	2.8042	3.4412	3.0229	3.0237		3.7697	2.9622
H7	2.1575	1.0905	2.4105	2.8896	2.9622	3.7697		1.7978
H8	2.1575	1.0905	2.4105	2.8896	3.7697	2.9622	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.263	C1	C2	H7	109.829
C1	C2	H8	109.829	C2	C1	Cl4	105.934
C2	C1	Cl5	111.974	C2	C1	Cl6	111.974
Cl3	C2	H7	106.402	Cl3	C2	H8	106.402
Cl4	C1	Cl5	108.491	Cl4	C1	Cl6	108.491
Cl5	C1	Cl6	109.793	H7	C2	H8	111.046

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

using model chemistry: B3LYP/LANL2DZ

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	-0.376
2	C	-0.407
3	Cl	-0.019
4	Cl	0.058
5	Cl	0.080
6	Cl	0.080
7	H	0.292
8	H	0.292

	x	y	z	Total
	-1.039	1.619	0.000	1.924
CHELPG
AIM
ESP

	x	y	z
x	6.420	1.533	0.000
y	1.533	9.597	0.000
z	0.000	0.000	7.568

<r²>	183.085
(<r²>)^1/2	13.531

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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