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	hartrees
Energy at 0K	-1917.206806
Energy at 298.15K
HF Energy	-1917.076801
Nuclear repulsion energy	513.876027

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'	3163	3163	2.54	93.99	0.08	0.14
2	A'	1517	1517	9.57	11.63	0.75	0.86
3	A'	1351	1351	9.15	11.28	0.59	0.74
4	A'	1104	1104	12.82	14.56	0.20	0.33
5	A'	758	758	41.35	41.58	0.45	0.62
6	A'	684	684	133.55	0.60	0.04	0.08
7	A'	513	513	28.49	13.06	0.12	0.22
8	A'	353	353	2.38	18.21	0.18	0.30
9	A'	293	293	1.47	7.95	0.74	0.85
10	A'	228	228	0.18	5.67	0.69	0.82
11	A'	146	146	1.12	1.11	0.67	0.81
12	A"	3245	3245	1.00	63.46	0.75	0.86
13	A"	1264	1264	15.17	7.06	0.75	0.86
14	A"	985	985	51.34	4.94	0.75	0.86
15	A"	665	665	113.45	9.68	0.75	0.86
16	A"	329	329	0.86	4.27	0.75	0.86
17	A"	231	231	1.37	3.81	0.75	0.86
18	A"	104	104	1.91	2.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.249	0.288	0.000
C2	-1.264	0.391	0.000
Cl3	-2.122	-1.267	0.000
Cl4	0.889	2.055	0.000
Cl5	0.889	-0.567	1.515
Cl6	0.889	-0.567	-1.515
H7	-1.598	0.909	0.897
H8	-1.598	0.909	-0.897

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5171	2.8364	1.8793	1.8536	1.8536	2.1453	2.1453
C2	1.5171		1.8677	2.7214	2.8021	2.8021	1.0879	1.0879
Cl3	2.8364	1.8677		4.4845	3.4430	3.4430	2.4117	2.4117
Cl4	1.8793	2.7214	4.4845		3.0286	3.0286	2.8818	2.8818
Cl5	1.8536	2.8021	3.4430	3.0286		3.0293	2.9578	3.7658
Cl6	1.8536	2.8021	3.4430	3.0286	3.0293		3.7658	2.9578
H7	2.1453	1.0879	2.4117	2.8818	2.9578	3.7658		1.7935
H8	2.1453	1.0879	2.4117	2.8818	3.7658	2.9578	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.451	C1	C2	H7	109.782
C1	C2	H8	109.782	C2	C1	Cl4	106.010
C2	C1	Cl5	112.077	C2	C1	Cl6	112.077
Cl3	C2	H7	106.359	Cl3	C2	H8	106.359
Cl4	C1	Cl5	108.450	Cl4	C1	Cl6	108.450
Cl5	C1	Cl6	109.596	H7	C2	H8	111.038

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	-0.508
2	C	-0.382
3	Cl	0.028
4	Cl	0.099
5	Cl	0.134
6	Cl	0.134
7	H	0.247
8	H	0.247

	x	y	z	Total
	-1.047	1.593	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	7.378	1.592	-0.000
y	1.592	10.326	0.001
z	-0.000	0.001	8.420

<r²>	364.945
(<r²>)^1/2	19.104

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)