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	hartrees
Energy at 0K	-1918.197732
Energy at 298.15K
HF Energy	-1918.197732
Nuclear repulsion energy	528.968245

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'	3118	2989	4.65	96.58	0.07	0.13
2	A'	1480	1419	4.82	9.90	0.74	0.85
3	A'	1321	1267	14.40	4.05	0.67	0.80
4	A'	1058	1014	16.38	3.89	0.17	0.29
5	A'	791	758	31.60	24.02	0.41	0.59
6	A'	729	698	182.77	0.31	0.37	0.54
7	A'	542	519	28.12	9.99	0.09	0.16
8	A'	375	360	3.25	11.95	0.16	0.28
9	A'	304	291	1.45	4.86	0.75	0.86
10	A'	237	227	0.06	3.48	0.72	0.84
11	A'	147	141	0.90	0.70	0.66	0.80
12	A"	3193	3061	0.00	64.20	0.75	0.86
13	A"	1235	1184	13.19	5.81	0.75	0.86
14	A"	975	935	58.45	2.13	0.75	0.86
15	A"	695	667	131.23	5.48	0.75	0.86
16	A"	329	315	1.19	2.97	0.75	0.86
17	A"	239	230	0.88	2.36	0.75	0.86
18	A"	109	105	1.29	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.279	0.000
C2	-1.258	0.378	0.000
Cl3	-2.073	-1.214	0.000
Cl4	0.868	1.985	0.000
Cl5	0.868	-0.555	1.465
Cl6	0.868	-0.555	-1.465
H7	-1.570	0.915	0.896
H8	-1.570	0.915	-0.896

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5342	2.7810	1.8072	1.7874	1.7874	2.1455	2.1455
C2	1.5342		1.7887	2.6652	2.7452	2.7452	1.0898	1.0898
Cl3	2.7810	1.7887		4.3460	3.3513	3.3513	2.3639	2.3639
Cl4	1.8072	2.6652	4.3460		2.9324	2.9324	2.8091	2.8091
Cl5	1.7874	2.7452	3.3513	2.9324		2.9292	2.9034	3.6981
Cl6	1.7874	2.7452	3.3513	2.9324	2.9292		3.6981	2.9034
H7	2.1455	1.0898	2.3639	2.8091	2.9034	3.6981		1.7910
H8	2.1455	1.0898	2.3639	2.8091	3.6981	2.9034	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.414	C1	C2	H7	108.513
C1	C2	H8	108.513	C2	C1	Cl4	105.517
C2	C1	Cl5	111.249	C2	C1	Cl6	111.249
Cl3	C2	H7	107.945	Cl3	C2	H8	107.945
Cl4	C1	Cl5	109.327	Cl4	C1	Cl6	109.327
Cl5	C1	Cl6	110.049	H7	C2	H8	110.514

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

using model chemistry: TPSSh/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	-0.327
2	C	-0.305
3	Cl	-0.015
4	Cl	0.052
5	Cl	0.078
6	Cl	0.078
7	H	0.220
8	H	0.220

	x	y	z	Total
	-0.828	1.352	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	8.328	1.312	0.000
y	1.312	10.242	0.000
z	0.000	0.000	8.765

<r²>	345.314
(<r²>)^1/2	18.583

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

using model chemistry: TPSSh/6-31G**

States and conformations

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