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	hartrees
Energy at 0K	-1914.982043
Energy at 298.15K
HF Energy	-1914.982043
Nuclear repulsion energy	534.048047

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'	3260	2968	7.09	79.73	0.04	0.08
2	A'	1596	1453	5.61	4.50	0.71	0.83
3	A'	1444	1315	17.11	3.53	0.47	0.64
4	A'	1159	1055	9.50	3.84	0.54	0.70
5	A'	907	826	56.42	26.36	0.53	0.69
6	A'	814	741	118.45	4.19	0.12	0.21
7	A'	593	540	19.41	14.31	0.05	0.09
8	A'	411	374	1.92	10.56	0.11	0.19
9	A'	330	301	0.69	2.76	0.70	0.82
10	A'	260	236	0.03	1.83	0.51	0.67
11	A'	164	150	0.55	0.53	0.53	0.69
12	A"	3328	3030	0.05	38.83	0.75	0.86
13	A"	1343	1222	14.20	2.09	0.75	0.86
14	A"	1067	972	50.18	1.75	0.75	0.86
15	A"	808	736	80.10	8.82	0.75	0.86
16	A"	357	325	1.14	1.47	0.75	0.86
17	A"	263	240	1.04	0.91	0.75	0.86
18	A"	118	108	1.31	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.278	0.000
C2	-1.255	0.371	0.000
Cl3	-2.071	-1.204	0.000
Cl4	0.868	1.955	0.000
Cl5	0.868	-0.543	1.446
Cl6	0.868	-0.543	-1.446
H7	-1.566	0.901	0.882
H8	-1.566	0.901	-0.882

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5267	2.7694	1.7804	1.7679	1.7679	2.1292	2.1292
C2	1.5267		1.7732	2.6492	2.7266	2.7266	1.0757	1.0757
Cl3	2.7694	1.7732		4.3144	3.3412	3.3412	2.3378	2.3378
Cl4	1.7804	2.6492	4.3144		2.8863	2.8863	2.7954	2.7954
Cl5	1.7679	2.7266	3.3412	2.8863		2.8925	2.8860	3.6653
Cl6	1.7679	2.7266	3.3412	2.8863	2.8925		3.6653	2.8860
H7	2.1292	1.0757	2.3378	2.7954	2.8860	3.6653		1.7649
H8	2.1292	1.0757	2.3378	2.7954	3.6653	2.8860	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.910	C1	C2	H7	108.565
C1	C2	H8	108.565	C2	C1	Cl4	106.209
C2	C1	Cl5	111.498	C2	C1	Cl6	111.498
Cl3	C2	H7	107.769	Cl3	C2	H8	107.769
Cl4	C1	Cl5	108.864	Cl4	C1	Cl6	108.864
Cl5	C1	Cl6	109.785	H7	C2	H8	110.246

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

using model chemistry: HF/aug-cc-pVTZ

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	0.731
2	C	-0.237
3	Cl	-0.281
4	Cl	-0.313
5	Cl	-0.278
6	Cl	-0.278
7	H	0.328
8	H	0.328

	x	y	z	Total
	-0.730	1.344	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	10.977	1.088	0.000
y	1.088	12.106	0.000
z	0.000	0.000	11.008

<r²>	340.701
(<r²>)^1/2	18.458

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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