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	hartrees
Energy at 0K	-1914.646276
Energy at 298.15K
HF Energy	-1914.646276
Nuclear repulsion energy	519.385716

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'	3338	3005	4.56	118.69	0.05	0.10
2	A'	1618	1457	6.76	7.99	0.74	0.85
3	A'	1460	1314	13.23	10.02	0.45	0.62
4	A'	1182	1064	9.76	15.36	0.15	0.26
5	A'	846	762	63.35	51.68	0.53	0.70
6	A'	746	672	116.45	5.18	0.11	0.20
7	A'	553	498	29.40	22.38	0.11	0.20
8	A'	383	345	2.32	22.51	0.19	0.32
9	A'	315	284	1.88	10.26	0.72	0.84
10	A'	247	223	0.23	6.88	0.62	0.77
11	A'	158	142	1.21	1.15	0.70	0.82
12	A"	3426	3084	0.01	57.09	0.75	0.86
13	A"	1360	1224	18.91	8.20	0.75	0.86
14	A"	1075	968	52.24	2.36	0.75	0.86
15	A"	757	682	92.75	21.22	0.75	0.86
16	A"	351	316	0.79	5.55	0.75	0.86
17	A"	255	229	2.13	3.72	0.75	0.86
18	A"	113	102	2.70	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.253	0.289	0.000
C2	-1.268	0.383	0.000
Cl3	-2.101	-1.265	0.000
Cl4	0.883	2.028	0.000
Cl5	0.883	-0.553	1.496
Cl6	0.883	-0.553	-1.496
H7	-1.602	0.893	0.885
H8	-1.602	0.893	-0.885

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5236	2.8205	1.8498	1.8289	1.8289	2.1414	2.1414
C2	1.5236		1.8468	2.7078	2.7823	2.7823	1.0741	1.0741
Cl3	2.8205	1.8468		4.4440	3.4131	3.4131	2.3852	2.3852
Cl4	1.8498	2.7078	4.4440		2.9837	2.9837	2.8711	2.8711
Cl5	1.8289	2.7823	3.4131	2.9837		2.9921	2.9392	3.7326
Cl6	1.8289	2.7823	3.4131	2.9837	2.9921		3.7326	2.9392
H7	2.1414	1.0741	2.3852	2.8711	2.9392	3.7326		1.7690
H8	2.1414	1.0741	2.3852	2.8711	3.7326	2.9392	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.275	C1	C2	H7	109.839
C1	C2	H8	109.839	C2	C1	Cl4	106.373
C2	C1	Cl5	111.862	C2	C1	Cl6	111.862
Cl3	C2	H7	106.472	Cl3	C2	H8	106.472
Cl4	C1	Cl5	108.400	Cl4	C1	Cl6	108.400
Cl5	C1	Cl6	109.772	H7	C2	H8	110.870

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

using model chemistry: HF/SDD

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	-0.354
2	C	-0.324
3	Cl	-0.059
4	Cl	0.047
5	Cl	0.070
6	Cl	0.070
7	H	0.276
8	H	0.276

	x	y	z	Total
	-1.122	1.854	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	6.368	1.453	0.000
y	1.453	9.672	0.000
z	0.000	0.000	7.686

<r²>	358.812
(<r²>)^1/2	18.942

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

using model chemistry: HF/SDD

States and conformations

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