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	hartrees
Energy at 0K	-1918.240037
Energy at 298.15K
HF Energy	-1918.240037
Nuclear repulsion energy	523.989535

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'	3026	3026	4.93	103.26	0.05	0.09
2	A'	1421	1421	5.03	6.08	0.74	0.85
3	A'	1261	1261	12.26	2.94	0.64	0.78
4	A'	994	994	14.80	3.27	0.18	0.30
5	A'	732	732	20.74	25.04	0.38	0.55
6	A'	660	660	162.80	0.61	0.75	0.86
7	A'	511	511	25.87	10.37	0.09	0.17
8	A'	351	351	3.25	12.92	0.13	0.23
9	A'	288	288	1.37	4.62	0.74	0.85
10	A'	226	226	0.01	3.01	0.69	0.81
11	A'	144	144	0.66	0.73	0.59	0.74
12	A"	3090	3090	0.00	55.26	0.75	0.86
13	A"	1183	1183	10.34	2.36	0.75	0.86
14	A"	927	927	40.80	0.65	0.75	0.86
15	A"	627	627	119.18	5.26	0.75	0.86
16	A"	319	319	2.74	2.67	0.75	0.86
17	A"	228	228	0.35	2.01	0.75	0.86
18	A"	102	102	0.86	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.279	0.000
C2	-1.264	0.378	0.000
Cl3	-2.104	-1.222	0.000
Cl4	0.880	2.002	0.000
Cl5	0.880	-0.560	1.477
Cl6	0.880	-0.560	-1.477
H7	-1.580	0.915	0.897
H8	-1.580	0.915	-0.897

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5371	2.8084	1.8279	1.8047	1.8047	2.1522	2.1522
C2	1.5371		1.8073	2.6896	2.7676	2.7676	1.0917	1.0917
Cl3	2.8084	1.8073		4.3930	3.3948	3.3948	2.3756	2.3756
Cl4	1.8279	2.6896	4.3930		2.9569	2.9569	2.8357	2.8357
Cl5	1.8047	2.7676	3.3948	2.9569		2.9534	2.9269	3.7234
Cl6	1.8047	2.7676	3.3948	2.9569	2.9534		3.7234	2.9269
H7	2.1522	1.0917	2.3756	2.8357	2.9269	3.7234		1.7934
H8	2.1522	1.0917	2.3756	2.8357	3.7234	2.9269	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.980	C1	C2	H7	108.724
C1	C2	H8	108.724	C2	C1	Cl4	105.798
C2	C1	Cl5	111.573	C2	C1	Cl6	111.573
Cl3	C2	H7	107.479	Cl3	C2	H8	107.479
Cl4	C1	Cl5	108.972	Cl4	C1	Cl6	108.972
Cl5	C1	Cl6	109.821	H7	C2	H8	110.442

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

using model chemistry: BLYP/Def2TZVPP

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	0.167
2	C	-0.119
3	Cl	-0.126
4	Cl	-0.081
5	Cl	-0.064
6	Cl	-0.064
7	H	0.144
8	H	0.144

	x	y	z	Total
	-0.687	1.168	0.000	1.355
CHELPG
AIM
ESP

	x	y	z
x	10.772	1.383	0.000
y	1.383	12.296	0.000
z	0.000	0.000	10.810

<r²>	351.747
(<r²>)^1/2	18.755

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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