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	hartrees
Energy at 0K	-1909.292801
Energy at 298.15K
HF Energy	-1909.292801
Nuclear repulsion energy	519.180698

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'	3048	3029	3.12	88.30	0.07	0.14
2	A'	1474	1464	8.33	12.32	0.74	0.85
3	A'	1298	1289	7.75	5.87	0.65	0.79
4	A'	967	961	16.14	5.84	0.18	0.31
5	A'	717	712	22.12	28.32	0.35	0.52
6	A'	646	641	173.52	0.44	0.53	0.69
7	A'	500	497	32.75	11.04	0.10	0.18
8	A'	345	343	4.05	16.80	0.14	0.25
9	A'	287	285	1.50	6.48	0.74	0.85
10	A'	226	224	0.01	4.33	0.71	0.83
11	A'	144	143	0.97	0.91	0.63	0.77
12	A"	3115	3095	0.17	61.46	0.75	0.86
13	A"	1235	1227	11.73	6.37	0.75	0.86
14	A"	942	936	47.05	2.99	0.75	0.86
15	A"	608	604	141.88	4.79	0.75	0.86
16	A"	322	320	2.51	3.27	0.75	0.86
17	A"	229	227	0.49	3.35	0.75	0.86
18	A"	101	100	1.18	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.286	0.000
C2	-1.279	0.381	0.000
Cl3	-2.093	-1.258	0.000
Cl4	0.880	2.035	0.000
Cl5	0.880	-0.559	1.495
Cl6	0.880	-0.559	-1.495
H7	-1.601	0.912	0.904
H8	-1.601	0.912	-0.904

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5483	2.8198	1.8532	1.8242	1.8242	2.1663	2.1663
C2	1.5483		1.8298	2.7199	2.7895	2.7895	1.0965	1.0965
Cl3	2.8198	1.8298		4.4365	3.4006	3.4006	2.4017	2.4017
Cl4	1.8532	2.7199	4.4365		2.9942	2.9942	2.8689	2.8689
Cl5	1.8242	2.7895	3.4006	2.9942		2.9908	2.9439	3.7514
Cl6	1.8242	2.7895	3.4006	2.9942	2.9908		3.7514	2.9439
H7	2.1663	1.0965	2.4017	2.8689	2.9439	3.7514		1.8078
H8	2.1663	1.0965	2.4017	2.8689	3.7514	2.9439	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.915	C1	C2	H7	108.786
C1	C2	H8	108.786	C2	C1	Cl4	105.839
C2	C1	Cl5	111.355	C2	C1	Cl6	111.355
Cl3	C2	H7	107.667	Cl3	C2	H8	107.667
Cl4	C1	Cl5	109.017	Cl4	C1	Cl6	109.017
Cl5	C1	Cl6	110.122	H7	C2	H8	111.038

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

using model chemistry: BLYP/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	-0.355
2	C	-0.428
3	Cl	-0.000
4	Cl	0.058
5	Cl	0.088
6	Cl	0.088
7	H	0.274
8	H	0.274

	x	y	z	Total
	-0.913	1.297	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	8.223	1.488	0.000
y	1.488	10.455	0.000
z	0.000	0.000	8.807

<r²>	357.187
(<r²>)^1/2	18.899

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

using model chemistry: BLYP/3-21G*

States and conformations

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