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	hartrees
Energy at 0K	-1908.665950
Energy at 298.15K
HF Energy	-1908.665950
Nuclear repulsion energy	531.241677

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'	3134	3010	3.57	81.32	0.08	0.14
2	A'	1509	1449	14.37	11.64	0.75	0.86
3	A'	1354	1300	3.60	3.93	0.72	0.84
4	A'	1050	1008	12.71	2.85	0.17	0.29
5	A'	807	775	29.27	22.14	0.43	0.60
6	A'	747	717	144.05	0.29	0.35	0.52
7	A'	553	531	22.15	10.04	0.09	0.17
8	A'	385	369	2.21	11.82	0.17	0.30
9	A'	313	301	1.12	4.71	0.75	0.86
10	A'	245	235	0.11	3.62	0.71	0.83
11	A'	156	150	0.80	0.67	0.68	0.81
12	A"	3204	3078	1.41	56.94	0.75	0.86
13	A"	1290	1239	10.41	7.16	0.75	0.86
14	A"	990	951	55.60	2.36	0.75	0.86
15	A"	703	675	109.69	5.72	0.75	0.86
16	A"	344	331	0.97	2.73	0.75	0.86
17	A"	249	239	0.94	2.73	0.75	0.86
18	A"	111	107	1.37	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.290	0.000
C2	-1.265	0.368	0.000
Cl3	-2.030	-1.243	0.000
Cl4	0.856	1.990	0.000
Cl5	0.856	-0.543	1.462
Cl6	0.856	-0.543	-1.462
H7	-1.584	0.903	0.897
H8	-1.584	0.903	-0.897

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5322	2.7595	1.8004	1.7831	1.7831	2.1445	2.1445
C2	1.5322		1.7826	2.6708	2.7325	2.7325	1.0917	1.0917
Cl3	2.7595	1.7826		4.3338	3.3104	3.3104	2.3673	2.3673
Cl4	1.8004	2.6708	4.3338		2.9245	2.9245	2.8183	2.8183
Cl5	1.7831	2.7325	3.3104	2.9245		2.9237	2.8921	3.6889
Cl6	1.7831	2.7325	3.3104	2.9245	2.9237		3.6889	2.8921
H7	2.1445	1.0917	2.3673	2.8183	2.8921	3.6889		1.7934
H8	2.1445	1.0917	2.3673	2.8183	3.6889	2.8921	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.493	C1	C2	H7	108.465
C1	C2	H8	108.465	C2	C1	Cl4	106.254
C2	C1	Cl5	110.792	C2	C1	Cl6	110.792
Cl3	C2	H7	108.493	Cl3	C2	H8	108.493
Cl4	C1	Cl5	109.391	Cl4	C1	Cl6	109.391
Cl5	C1	Cl6	110.132	H7	C2	H8	110.436

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

using model chemistry: PBE1PBE/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	-0.458
2	C	-0.524
3	Cl	0.024
4	Cl	0.094
5	Cl	0.116
6	Cl	0.116
7	H	0.315
8	H	0.315

	x	y	z	Total
	-0.933	1.369	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	7.608	1.236	0.000
y	1.236	9.764	0.000
z	0.000	0.000	8.282

<r²>	342.573
(<r²>)^1/2	18.509

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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