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	hartrees
Energy at 0K	-1917.462724
Energy at 298.15K
HF Energy	-1917.185164
Nuclear repulsion energy	530.489471

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	2992	5.00	82.65	0.08	0.15
2	A'	1508	1431	6.02	10.34	0.75	0.86
3	A'	1364	1294	13.78	3.29	0.66	0.80
4	A'	1084	1029	13.68	2.91	0.18	0.31
5	A'	834	791	39.87	21.68	0.46	0.63
6	A'	762	723	143.74	0.59	0.04	0.08
7	A'	558	529	22.97	9.36	0.10	0.18
8	A'	388	368	2.35	10.61	0.17	0.29
9	A'	315	299	1.12	4.54	0.75	0.86
10	A'	246	234	0.07	3.27	0.71	0.83
11	A'	155	147	0.72	0.66	0.67	0.80
12	A"	3225	3059	0.02	57.66	0.75	0.86
13	A"	1270	1205	10.68	6.47	0.75	0.86
14	A"	1006	954	57.97	1.93	0.75	0.86
15	A"	732	695	107.14	6.16	0.75	0.86
16	A"	342	324	1.02	2.74	0.75	0.86
17	A"	250	237	0.94	2.12	0.75	0.86
18	A"	114	108	1.26	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.280	0.000
C2	-1.256	0.372	0.000
Cl3	-2.072	-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	0.913	0.892
H8	-1.567	0.913	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5320	2.7794	1.7976	1.7821	1.7821	2.1406	2.1406
C2	1.5320		1.7814	2.6618	2.7372	2.7372	1.0887	1.0887
Cl3	2.7794	1.7814		4.3366	3.3476	3.3476	2.3595	2.3595
Cl4	1.7976	2.6618	4.3366		2.9193	2.9193	2.8022	2.8022
Cl5	1.7821	2.7372	3.3476	2.9193		2.9199	2.8972	3.6881
Cl6	1.7821	2.7372	3.3476	2.9193	2.9199		3.6881	2.8972
H7	2.1406	1.0887	2.3595	2.8022	2.8972	3.6881		1.7836
H8	2.1406	1.0887	2.3595	2.8022	3.6881	2.8972	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.827	C1	C2	H7	108.344
C1	C2	H8	108.344	C2	C1	Cl4	105.883
C2	C1	Cl5	111.143	C2	C1	Cl6	111.143
Cl3	C2	H7	108.154	Cl3	C2	H8	108.154
Cl4	C1	Cl5	109.275	Cl4	C1	Cl6	109.275
Cl5	C1	Cl6	110.014	H7	C2	H8	109.990

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

using model chemistry: B2PLYP=FULLultrafine/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	0.241
8	H	0.241

	x	y	z	Total
	-0.794	1.335	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	7.988	1.215	-0.000
y	1.215	9.904	0.001
z	-0.000	0.001	8.515

<r²>	344.060
(<r²>)^1/2	18.549

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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