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	hartrees
Energy at 0K	-1918.185938
Energy at 298.15K
HF Energy	-1918.185938
Nuclear repulsion energy	527.179905

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	2995	4.74	89.64	0.08	0.14
2	A'	1473	1415	5.59	10.07	0.75	0.85
3	A'	1327	1275	14.04	4.04	0.63	0.77
4	A'	1056	1015	16.01	3.95	0.15	0.26
5	A'	798	767	35.03	24.13	0.43	0.61
6	A'	727	699	165.35	0.35	0.14	0.25
7	A'	543	522	26.89	9.92	0.09	0.17
8	A'	377	362	2.95	11.87	0.16	0.28
9	A'	307	295	1.19	4.99	0.75	0.85
10	A'	240	231	0.05	3.45	0.71	0.83
11	A'	152	146	0.77	0.73	0.66	0.80
12	A"	3189	3064	0.02	60.09	0.75	0.86
13	A"	1239	1191	12.38	5.80	0.75	0.86
14	A"	975	937	57.21	2.17	0.75	0.86
15	A"	697	669	121.06	6.00	0.75	0.86
16	A"	335	322	1.59	2.90	0.75	0.86
17	A"	243	233	0.86	2.30	0.75	0.86
18	A"	110	105	1.26	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.279	0.000
C2	-1.258	0.375	0.000
Cl3	-2.091	-1.213	0.000
Cl4	0.875	1.988	0.000
Cl5	0.875	-0.557	1.468
Cl6	0.875	-0.557	-1.468
H7	-1.570	0.916	0.893
H8	-1.570	0.916	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5345	2.7963	1.8120	1.7933	1.7933	2.1452	2.1452
C2	1.5345		1.7937	2.6742	2.7519	2.7519	1.0897	1.0897
Cl3	2.7963	1.7937		4.3644	3.3741	3.3741	2.3669	2.3669
Cl4	1.8120	2.6742	4.3644		2.9382	2.9382	2.8151	2.8151
Cl5	1.7933	2.7519	3.3741	2.9382		2.9370	2.9112	3.7043
Cl6	1.7933	2.7519	3.3741	2.9382	2.9370		3.7043	2.9112
H7	2.1452	1.0897	2.3669	2.8151	2.9112	3.7043		1.7864
H8	2.1452	1.0897	2.3669	2.8151	3.7043	2.9112	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.092	C1	C2	H7	108.470
C1	C2	H8	108.470	C2	C1	Cl4	105.787
C2	C1	Cl5	111.331	C2	C1	Cl6	111.331
Cl3	C2	H7	107.842	Cl3	C2	H8	107.842
Cl4	C1	Cl5	109.165	Cl4	C1	Cl6	109.165
Cl5	C1	Cl6	109.942	H7	C2	H8	110.100

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

using model chemistry: B3LYP/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	-0.280
2	C	-0.263
3	Cl	-0.020
4	Cl	0.040
5	Cl	0.064
6	Cl	0.064
7	H	0.197
8	H	0.197

	x	y	z	Total
	-0.810	1.338	0.000	1.564
CHELPG
AIM
ESP

	x	y	z
x	8.282	1.298	0.000
y	1.298	10.166	0.000
z	0.000	0.000	8.719

<r²>	347.869
(<r²>)^1/2	18.651

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

using model chemistry: B3LYP/6-31G**

States and conformations

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