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	hartrees
Energy at 0K	-1917.447594
Energy at 298.15K
HF Energy	-1917.185157
Nuclear repulsion energy	530.297401

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'	3154	2994	5.00	82.68	0.08	0.15
2	A'	1508	1431	5.98	10.35	0.75	0.86
3	A'	1364	1295	13.88	3.27	0.67	0.80
4	A'	1083	1028	13.76	2.90	0.18	0.31
5	A'	834	792	39.90	21.70	0.46	0.63
6	A'	762	723	144.04	0.59	0.04	0.08
7	A'	557	529	23.02	9.39	0.10	0.18
8	A'	388	368	2.36	10.63	0.17	0.29
9	A'	314	299	1.13	4.55	0.75	0.86
10	A'	246	234	0.07	3.28	0.71	0.83
11	A'	155	147	0.72	0.66	0.67	0.80
12	A"	3225	3061	0.01	57.68	0.75	0.86
13	A"	1270	1205	10.69	6.47	0.75	0.86
14	A"	1006	955	58.12	1.93	0.75	0.86
15	A"	732	695	107.25	6.17	0.75	0.86
16	A"	342	324	1.02	2.75	0.75	0.86
17	A"	250	237	0.94	2.12	0.75	0.86
18	A"	113	108	1.27	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.280	0.000
C2	-1.256	0.372	0.000
Cl3	-2.073	-1.212	0.000
Cl4	0.868	1.977	0.000
Cl5	0.868	-0.551	1.460
Cl6	0.868	-0.551	-1.460
H7	-1.567	0.914	0.892
H8	-1.567	0.914	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5327	2.7809	1.7981	1.7826	1.7826	2.1413	2.1413
C2	1.5327		1.7818	2.6627	2.7385	2.7385	1.0888	1.0888
Cl3	2.7809	1.7818		4.3382	3.3499	3.3499	2.3598	2.3598
Cl4	1.7981	2.6627	4.3382		2.9198	2.9198	2.8029	2.8029
Cl5	1.7826	2.7385	3.3499	2.9198		2.9208	2.8984	3.6892
Cl6	1.7826	2.7385	3.3499	2.9198	2.9208		3.6892	2.8984
H7	2.1413	1.0888	2.3598	2.8029	2.8984	3.6892		1.7836
H8	2.1413	1.0888	2.3598	2.8029	3.6892	2.8984	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.858	C1	C2	H7	108.341
C1	C2	H8	108.341	C2	C1	Cl4	105.877
C2	C1	Cl5	111.159	C2	C1	Cl6	111.159
Cl3	C2	H7	108.146	Cl3	C2	H8	108.146
Cl4	C1	Cl5	109.259	Cl4	C1	Cl6	109.259
Cl5	C1	Cl6	110.019	H7	C2	H8	109.983

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

using model chemistry: B2PLYP/6-31G*

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	-0.277
2	C	-0.367
3	Cl	-0.014
4	Cl	0.044
5	Cl	0.066
6	Cl	0.066
7	H	0.240
8	H	0.240

	x	y	z	Total
	-0.795	1.336	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	7.993	1.217	-0.000
y	1.217	9.906	0.001
z	-0.000	0.001	8.517

<r²>	344.306
(<r²>)^1/2	18.555

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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