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	hartrees
Energy at 0K	-1909.321688
Energy at 298.15K
HF Energy	-1909.321688
Nuclear repulsion energy	529.481645

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'	3151	2986	3.12	77.04	0.08	0.15
2	A'	1524	1444	15.26	11.80	0.75	0.86
3	A'	1370	1298	3.12	3.66	0.72	0.84
4	A'	1047	992	11.12	2.42	0.19	0.32
5	A'	823	780	36.17	21.73	0.47	0.64
6	A'	756	716	119.08	0.45	0.03	0.06
7	A'	556	527	20.32	10.13	0.09	0.17
8	A'	386	366	1.84	11.35	0.18	0.30
9	A'	313	297	1.06	4.65	0.75	0.86
10	A'	245	232	0.14	3.54	0.71	0.83
11	A'	157	149	0.76	0.67	0.68	0.81
12	A"	3221	3053	1.95	55.30	0.75	0.86
13	A"	1300	1232	9.69	7.42	0.75	0.86
14	A"	998	946	53.31	2.34	0.75	0.86
15	A"	717	680	95.40	6.26	0.75	0.86
16	A"	346	328	1.03	2.71	0.75	0.86
17	A"	251	237	1.11	2.61	0.75	0.86
18	A"	109	103	1.52	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.291	0.000
C2	-1.270	0.368	0.000
Cl3	-2.044	-1.246	0.000
Cl4	0.862	1.994	0.000
Cl5	0.862	-0.543	1.465
Cl6	0.862	-0.543	-1.465
H7	-1.592	0.900	0.895
H8	-1.592	0.900	-0.895

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5363	2.7728	1.8045	1.7887	1.7887	2.1487	2.1487
C2	1.5363		1.7900	2.6811	2.7429	2.7429	1.0898	1.0898
Cl3	2.7728	1.7900		4.3518	3.3293	3.3293	2.3687	2.3687
Cl4	1.8045	2.6811	4.3518		2.9293	2.9293	2.8318	2.8318
Cl5	1.7887	2.7429	3.3293	2.9293		2.9303	2.9032	3.6980
Cl6	1.7887	2.7429	3.3293	2.9293	2.9303		3.6980	2.9032
H7	2.1487	1.0898	2.3687	2.8318	2.9032	3.6980		1.7905
H8	2.1487	1.0898	2.3687	2.8318	3.6980	2.9032	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	112.717	C1	C2	H7	108.619
C1	C2	H8	108.619	C2	C1	Cl4	106.468
C2	C1	Cl5	110.933	C2	C1	Cl6	110.933
Cl3	C2	H7	108.209	Cl3	C2	H8	108.209
Cl4	C1	Cl5	109.217	Cl4	C1	Cl6	109.217
Cl5	C1	Cl6	109.987	H7	C2	H8	110.471

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

using model chemistry: wB97X-D/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	-0.416
2	C	-0.501
3	Cl	0.012
4	Cl	0.081
5	Cl	0.102
6	Cl	0.102
7	H	0.309
8	H	0.309

	x	y	z	Total
	-0.961	1.425	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	7.468	1.198	0.000
y	1.198	9.637	0.000
z	0.000	0.000	8.190

<r²>	344.864
(<r²>)^1/2	18.571

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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