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	hartrees
Energy at 0K	-1908.675812
Energy at 298.15K
HF Energy	-1908.420414
Nuclear repulsion energy	527.495944

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'	3150	3150	3.21	76.37	0.08	0.15
2	A'	1535	1535	10.41	12.06	0.75	0.86
3	A'	1368	1368	6.05	3.87	0.70	0.82
4	A'	1028	1028	11.29	2.61	0.19	0.32
5	A'	792	792	29.18	24.39	0.44	0.61
6	A'	721	721	132.71	0.35	0.14	0.25
7	A'	539	539	22.78	10.27	0.11	0.20
8	A'	375	375	2.15	13.06	0.17	0.29
9	A'	308	308	1.00	5.27	0.75	0.85
10	A'	242	242	0.09	3.73	0.70	0.82
11	A'	155	155	0.80	0.69	0.67	0.80
12	A"	3218	3218	0.81	54.71	0.75	0.86
13	A"	1298	1298	9.99	7.35	0.75	0.86
14	A"	999	999	46.82	2.35	0.75	0.86
15	A"	688	688	105.75	6.74	0.75	0.86
16	A"	341	341	1.12	2.84	0.75	0.86
17	A"	246	246	0.92	2.74	0.75	0.86
18	A"	109	109	1.41	1.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.289	0.000
C2	-1.271	0.371	0.000
Cl3	-2.053	-1.249	0.000
Cl4	0.865	2.002	0.000
Cl5	0.865	-0.546	1.471
Cl6	0.865	-0.546	-1.471
H7	-1.591	0.901	0.895
H8	-1.591	0.901	-0.895

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5376	2.7814	1.8147	1.7953	1.7953	2.1483	2.1483
C2	1.5376		1.7991	2.6875	2.7514	2.7514	1.0880	1.0880
Cl3	2.7814	1.7991		4.3685	3.3431	3.3431	2.3745	2.3745
Cl4	1.8147	2.6875	4.3685		2.9417	2.9417	2.8360	2.8360
Cl5	1.7953	2.7514	3.3431	2.9417		2.9422	2.9081	3.7046
Cl6	1.7953	2.7514	3.3431	2.9417	2.9422		3.7046	2.9081
H7	2.1483	1.0880	2.3745	2.8360	2.9081	3.7046		1.7901
H8	2.1483	1.0880	2.3745	2.8360	3.7046	2.9081	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.703	C1	C2	H7	108.601
C1	C2	H8	108.601	C2	C1	Cl4	106.288
C2	C1	Cl5	111.052	C2	C1	Cl6	111.052
Cl3	C2	H7	108.122	Cl3	C2	H8	108.122
Cl4	C1	Cl5	109.148	Cl4	C1	Cl6	109.148
Cl5	C1	Cl6	110.052	H7	C2	H8	110.704

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.363
2	C	-0.449
3	Cl	-0.001
4	Cl	0.065
5	Cl	0.088
6	Cl	0.088
7	H	0.286
8	H	0.286

	x	y	z	Total
	-0.918	1.376	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	7.517	1.248	-0.000
y	1.248	9.743	0.001
z	-0.000	0.001	8.245

<r²>	347.449
(<r²>)^1/2	18.640

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

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