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	hartrees
Energy at 0K	-1917.592777
Energy at 298.15K
HF Energy	-1917.309148
Nuclear repulsion energy	530.535757

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'	3129	3129	5.99	89.63	0.07	0.13
2	A'	1470	1470	4.76	6.81	0.69	0.82
3	A'	1350	1350	14.31	3.00	0.69	0.82
4	A'	1079	1079	12.62	2.57	0.23	0.37
5	A'	823	823	41.76	24.61	0.46	0.63
6	A'	752	752	150.51	0.64	0.04	0.07
7	A'	554	554	21.78	8.58	0.13	0.23
8	A'	386	386	1.96	11.01	0.17	0.29
9	A'	315	315	0.97	5.06	0.75	0.86
10	A'	248	248	0.00	3.75	0.71	0.83
11	A'	157	157	0.67	0.75	0.67	0.80
12	A"	3198	3198	0.01	56.85	0.75	0.86
13	A"	1259	1259	9.97	3.49	0.75	0.86
14	A"	995	995	62.31	1.72	0.75	0.86
15	A"	723	723	111.97	5.98	0.75	0.86
16	A"	344	344	1.66	3.63	0.75	0.86
17	A"	252	252	0.45	2.40	0.75	0.86
18	A"	117	117	1.06	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.281	0.000
C2	-1.252	0.371	0.000
Cl3	-2.069	-1.214	0.000
Cl4	0.866	1.979	0.000
Cl5	0.866	-0.551	1.461
Cl6	0.866	-0.551	-1.461
H7	-1.565	0.907	0.892
H8	-1.565	0.907	-0.892

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5284	2.7794	1.7983	1.7824	1.7824	2.1379	2.1379
C2	1.5284		1.7835	2.6591	2.7334	2.7334	1.0868	1.0868
Cl3	2.7794	1.7835		4.3372	3.3452	3.3452	2.3555	2.3555
Cl4	1.7983	2.6591	4.3372		2.9214	2.9214	2.8031	2.8031
Cl5	1.7824	2.7334	3.3452	2.9214		2.9212	2.8921	3.6844
Cl6	1.7824	2.7334	3.3452	2.9214	2.9212		3.6844	2.8921
H7	2.1379	1.0868	2.3555	2.8031	2.8921	3.6844		1.7839
H8	2.1379	1.0868	2.3555	2.8031	3.6844	2.8921	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.891	C1	C2	H7	108.493
C1	C2	H8	108.493	C2	C1	Cl4	105.846
C2	C1	Cl5	111.066	C2	C1	Cl6	111.066
Cl3	C2	H7	107.818	Cl3	C2	H8	107.818
Cl4	C1	Cl5	109.348	Cl4	C1	Cl6	109.348
Cl5	C1	Cl6	110.062	H7	C2	H8	110.316

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

using model chemistry: B2PLYP/6-311G**

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	-0.359
2	C	-0.202
3	Cl	-0.038
4	Cl	0.050
5	Cl	0.071
6	Cl	0.071
7	H	0.203
8	H	0.203

	x	y	z	Total
	-0.770	1.298	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	8.423	1.350	-0.000
y	1.350	10.606	0.001
z	-0.000	0.001	8.927

<r²>	344.748
(<r²>)^1/2	18.567

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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