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	hartrees
Energy at 0K	-1909.420518
Energy at 298.15K
HF Energy	-1909.420518
Nuclear repulsion energy	530.788455

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'	3141	2983	3.48	81.40	0.08	0.14
2	A'	1515	1438	13.95	11.60	0.75	0.86
3	A'	1358	1290	3.84	3.98	0.72	0.83
4	A'	1046	994	12.69	2.90	0.17	0.29
5	A'	804	763	29.17	22.82	0.43	0.60
6	A'	742	705	144.88	0.29	0.35	0.52
7	A'	551	523	22.53	10.14	0.09	0.17
8	A'	383	364	2.27	12.10	0.17	0.30
9	A'	312	296	1.11	4.83	0.75	0.86
10	A'	244	232	0.10	3.65	0.71	0.83
11	A'	156	148	0.82	0.68	0.67	0.80
12	A"	3212	3050	1.34	57.20	0.75	0.86
13	A"	1293	1228	10.49	7.13	0.75	0.86
14	A"	992	942	55.05	2.34	0.75	0.86
15	A"	700	665	110.82	5.82	0.75	0.86
16	A"	344	327	1.05	2.78	0.75	0.86
17	A"	249	236	0.93	2.75	0.75	0.86
18	A"	110	105	1.38	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.289	0.000
C2	-1.265	0.368	0.000
Cl3	-2.034	-1.243	0.000
Cl4	0.858	1.991	0.000
Cl5	0.858	-0.543	1.463
Cl6	0.858	-0.543	-1.463
H7	-1.585	0.902	0.896
H8	-1.585	0.902	-0.896

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5322	2.7622	1.8024	1.7846	1.7846	2.1441	2.1441
C2	1.5322		1.7846	2.6725	2.7346	2.7346	1.0902	1.0902
Cl3	2.7622	1.7846		4.3381	3.3151	3.3151	2.3667	2.3667
Cl4	1.8024	2.6725	4.3381		2.9265	2.9265	2.8204	2.8204
Cl5	1.7846	2.7346	3.3151	2.9265		2.9258	2.8939	3.6899
Cl6	1.7846	2.7346	3.3151	2.9265	2.9258		3.6899	2.8939
H7	2.1441	1.0902	2.3667	2.8204	2.8939	3.6899		1.7910
H8	2.1441	1.0902	2.3667	2.8204	3.6899	2.8939	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.554	C1	C2	H7	108.521
C1	C2	H8	108.521	C2	C1	Cl4	106.256
C2	C1	Cl5	110.845	C2	C1	Cl6	110.845
Cl3	C2	H7	108.395	Cl3	C2	H8	108.395
Cl4	C1	Cl5	109.344	Cl4	C1	Cl6	109.344
Cl5	C1	Cl6	110.116	H7	C2	H8	110.459

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

using model chemistry: mPW1PW91/3-21G*

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	-0.448
2	C	-0.520
3	Cl	0.021
4	Cl	0.091
5	Cl	0.113
6	Cl	0.113
7	H	0.315
8	H	0.315

	x	y	z	Total
	-0.937	1.375	0.000	1.664
CHELPG
AIM
ESP

	x	y	z
x	7.612	1.246	0.000
y	1.246	9.775	0.000
z	0.000	0.000	8.286

<r²>	343.100
(<r²>)^1/2	18.523

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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