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	hartrees
Energy at 0K	-1917.440177
Energy at 298.15K
HF Energy	-1917.440177
Nuclear repulsion energy	532.759216

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	2994	4.90	88.00	0.08	0.14
2	A'	1483	1414	7.71	10.07	0.75	0.85
3	A'	1346	1283	11.24	3.49	0.68	0.81
4	A'	1090	1039	15.58	3.13	0.16	0.28
5	A'	839	800	40.45	20.27	0.45	0.62
6	A'	775	738	156.72	0.41	0.05	0.10
7	A'	565	538	23.52	9.15	0.08	0.15
8	A'	392	374	2.58	9.85	0.17	0.29
9	A'	316	301	1.27	4.22	0.75	0.86
10	A'	247	235	0.09	3.19	0.72	0.84
11	A'	154	147	0.75	0.65	0.67	0.81
12	A"	3213	3062	0.17	59.91	0.75	0.86
13	A"	1259	1200	11.54	6.30	0.75	0.86
14	A"	995	948	67.22	1.99	0.75	0.86
15	A"	737	703	110.29	5.33	0.75	0.86
16	A"	342	326	0.99	2.67	0.75	0.86
17	A"	250	238	0.99	2.11	0.75	0.86
18	A"	114	108	1.26	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.278	0.000
C2	-1.252	0.371	0.000
Cl3	-2.063	-1.204	0.000
Cl4	0.864	1.968	0.000
Cl5	0.864	-0.550	1.453
Cl6	0.864	-0.550	-1.453
H7	-1.562	0.916	0.893
H8	-1.562	0.916	-0.893

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5290	2.7679	1.7889	1.7738	1.7738	2.1392	2.1392
C2	1.5290		1.7710	2.6505	2.7267	2.7267	1.0914	1.0914
Cl3	2.7679	1.7710		4.3154	3.3324	3.3324	2.3542	2.3542
Cl4	1.7889	2.6505	4.3154		2.9073	2.9073	2.7902	2.7902
Cl5	1.7738	2.7267	3.3324	2.9073		2.9068	2.8892	3.6795
Cl6	1.7738	2.7267	3.3324	2.9073	2.9068		3.6795	2.8892
H7	2.1392	1.0914	2.3542	2.7902	2.8892	3.6795		1.7858
H8	2.1392	1.0914	2.3542	2.7902	3.6795	2.8892	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.816	C1	C2	H7	108.284
C1	C2	H8	108.284	C2	C1	Cl4	105.774
C2	C1	Cl5	111.079	C2	C1	Cl6	111.079
Cl3	C2	H7	108.314	Cl3	C2	H8	108.314
Cl4	C1	Cl5	109.381	Cl4	C1	Cl6	109.381
Cl5	C1	Cl6	110.042	H7	C2	H8	109.793

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

using model chemistry: PBE1PBE/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	-0.354
2	C	-0.426
3	Cl	0.005
4	Cl	0.067
5	Cl	0.089
6	Cl	0.089
7	H	0.265
8	H	0.265

	x	y	z	Total
	-0.809	1.342	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	8.105	1.218	0.000
y	1.218	9.932	0.000
z	0.000	0.000	8.552

<r²>	341.111
(<r²>)^1/2	18.469

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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