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	hartrees
Energy at 0K	-1918.183336
Energy at 298.15K
HF Energy	-1918.183336
Nuclear repulsion energy	527.176279

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'	3126	3002	4.92	87.51	0.08	0.15
2	A'	1488	1429	5.60	10.39	0.75	0.85
3	A'	1340	1287	15.15	4.21	0.63	0.77
4	A'	1058	1016	15.70	3.93	0.15	0.26
5	A'	799	767	34.58	24.22	0.43	0.60
6	A'	728	699	166.49	0.35	0.18	0.30
7	A'	543	522	26.79	9.90	0.09	0.17
8	A'	377	362	2.94	11.87	0.16	0.28
9	A'	307	295	1.20	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"	3194	3067	0.00	60.79	0.75	0.86
13	A"	1250	1201	11.67	6.19	0.75	0.86
14	A"	983	944	57.16	2.14	0.75	0.86
15	A"	698	670	122.46	6.02	0.75	0.86
16	A"	335	322	1.55	2.89	0.75	0.86
17	A"	243	233	0.84	2.30	0.75	0.86
18	A"	110	106	1.25	1.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.279	0.000
C2	-1.258	0.375	0.000
Cl3	-2.091	-1.214	0.000
Cl4	0.874	1.988	0.000
Cl5	0.874	-0.557	1.469
Cl6	0.874	-0.557	-1.469
H7	-1.571	0.916	0.893
H8	-1.571	0.916	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5350	2.7964	1.8120	1.7932	1.7932	2.1463	2.1463
C2	1.5350		1.7937	2.6742	2.7518	2.7518	1.0903	1.0903
Cl3	2.7964	1.7937		4.3643	3.3737	3.3737	2.3678	2.3678
Cl4	1.8120	2.6742	4.3643		2.9383	2.9383	2.8152	2.8152
Cl5	1.7932	2.7518	3.3737	2.9383		2.9372	2.9120	3.7050
Cl6	1.7932	2.7518	3.3737	2.9383	2.9372		3.7050	2.9120
H7	2.1463	1.0903	2.3678	2.8152	2.9120	3.7050		1.7865
H8	2.1463	1.0903	2.3678	2.8152	3.7050	2.9120	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.071	C1	C2	H7	108.489
C1	C2	H8	108.489	C2	C1	Cl4	105.770
C2	C1	Cl5	111.313	C2	C1	Cl6	111.313
Cl3	C2	H7	107.872	Cl3	C2	H8	107.872
Cl4	C1	Cl5	109.179	Cl4	C1	Cl6	109.179
Cl5	C1	Cl6	109.967	H7	C2	H8	110.018

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	-0.271
2	C	-0.352
3	Cl	-0.018
4	Cl	0.040
5	Cl	0.064
6	Cl	0.064
7	H	0.236
8	H	0.236

	x	y	z	Total
	-0.802	1.337	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	8.250	1.298	0.000
y	1.298	10.146	0.000
z	0.000	0.000	8.703

<r²>	347.865
(<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)