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	hartrees
Energy at 0K	-1918.104467
Energy at 298.15K
HF Energy	-1918.104467
Nuclear repulsion energy	511.715782

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'	3094	3094	2.14	109.84	0.07	0.13
2	A'	1469	1469	8.14	11.28	0.74	0.85
3	A'	1301	1301	9.45	12.81	0.58	0.73
4	A'	1060	1060	20.25	20.90	0.22	0.37
5	A'	701	701	32.78	43.46	0.37	0.54
6	A'	637	637	187.65	0.11	0.75	0.86
7	A'	494	494	40.76	12.99	0.10	0.19
8	A'	337	337	4.42	20.97	0.15	0.26
9	A'	284	284	1.58	8.95	0.73	0.85
10	A'	223	223	0.07	5.78	0.70	0.82
11	A'	143	143	1.36	1.25	0.64	0.78
12	A"	3178	3178	0.12	71.08	0.75	0.86
13	A"	1222	1222	16.95	6.08	0.75	0.86
14	A"	951	951	54.70	5.04	0.75	0.86
15	A"	613	613	157.29	6.31	0.75	0.86
16	A"	324	324	2.30	4.47	0.75	0.86
17	A"	225	225	0.92	4.15	0.75	0.86
18	A"	105	105	1.67	2.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.284	0.000
C2	-1.263	0.396	0.000
Cl3	-2.127	-1.270	0.000
Cl4	0.890	2.070	0.000
Cl5	0.890	-0.574	1.522
Cl6	0.890	-0.574	-1.522
H7	-1.595	0.915	0.902
H8	-1.595	0.915	-0.902

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5193	2.8414	1.8965	1.8598	1.8598	2.1505	2.1505
C2	1.5193		1.8767	2.7271	2.8097	2.8097	1.0925	1.0925
Cl3	2.8414	1.8767		4.5007	3.4504	3.4504	2.4229	2.4229
Cl4	1.8965	2.7271	4.5007		3.0503	3.0503	2.8851	2.8851
Cl5	1.8598	2.8097	3.4504	3.0503		3.0437	2.9626	3.7776
Cl6	1.8598	2.8097	3.4504	3.0503	3.0437		3.7776	2.9626
H7	2.1505	1.0925	2.4229	2.8851	2.9626	3.7776		1.8048
H8	2.1505	1.0925	2.4229	2.8851	3.7776	2.9626	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.165	C1	C2	H7	109.763
C1	C2	H8	109.763	C2	C1	Cl4	105.417
C2	C1	Cl5	112.109	C2	C1	Cl6	112.109
Cl3	C2	H7	106.358	Cl3	C2	H8	106.358
Cl4	C1	Cl5	108.588	Cl4	C1	Cl6	108.588
Cl5	C1	Cl6	109.830	H7	C2	H8	111.376

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

using model chemistry: B97D3/6-31G

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	-0.515
2	C	-0.390
3	Cl	0.030
4	Cl	0.094
5	Cl	0.139
6	Cl	0.139
7	H	0.252
8	H	0.252

	x	y	z	Total
	-1.065	1.527	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	7.965	1.752	0.000
y	1.752	10.761	0.000
z	0.000	0.000	8.777

<r²>	366.752
(<r²>)^1/2	19.151

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

using model chemistry: B97D3/6-31G

States and conformations

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