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	hartrees
Energy at 0K	-1917.462829
Energy at 298.15K
HF Energy	-1917.462829
Nuclear repulsion energy	534.737536

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'	3118	2984	4.78	79.79	0.06	0.12
2	A'	1449	1386	6.37	7.64	0.75	0.86
3	A'	1302	1246	9.93	2.28	0.59	0.74
4	A'	1087	1040	13.88	1.96	0.19	0.32
5	A'	835	800	37.63	18.06	0.43	0.60
6	A'	778	745	139.28	0.78	0.07	0.13
7	A'	565	541	19.22	9.88	0.05	0.10
8	A'	389	372	2.14	8.45	0.14	0.24
9	A'	311	298	1.04	2.80	0.75	0.86
10	A'	241	231	0.04	2.18	0.69	0.82
11	A'	152	145	0.58	0.53	0.64	0.78
12	A"	3193	3056	0.36	50.49	0.75	0.86
13	A"	1222	1169	12.84	3.57	0.75	0.86
14	A"	972	930	56.23	1.14	0.75	0.86
15	A"	738	707	91.61	4.57	0.75	0.86
16	A"	335	321	1.08	1.68	0.75	0.86
17	A"	244	233	0.91	1.46	0.75	0.86
18	A"	110	105	1.11	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.281	0.000
C2	-1.255	0.370	0.000
Cl3	-2.049	-1.208	0.000
Cl4	0.860	1.962	0.000
Cl5	0.860	-0.545	1.447
Cl6	0.860	-0.545	-1.447
H7	-1.567	0.910	0.894
H8	-1.567	0.910	-0.894

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5263	2.7548	1.7818	1.7674	1.7674	2.1373	2.1373
C2	1.5263		1.7666	2.6470	2.7207	2.7207	1.0908	1.0908
Cl3	2.7548	1.7666		4.3023	3.3158	3.3158	2.3495	2.3495
Cl4	1.7818	2.6470	4.3023		2.8940	2.8940	2.7924	2.7924
Cl5	1.7674	2.7207	3.3158	2.8940		2.8933	2.8835	3.6729
Cl6	1.7674	2.7207	3.3158	2.8940	2.8933		3.6729	2.8835
H7	2.1373	1.0908	2.3495	2.7924	2.8835	3.6729		1.7888
H8	2.1373	1.0908	2.3495	2.7924	3.6729	2.8835	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.362	C1	C2	H7	108.357
C1	C2	H8	108.357	C2	C1	Cl4	106.030
C2	C1	Cl5	111.172	C2	C1	Cl6	111.172
Cl3	C2	H7	108.294	Cl3	C2	H8	108.294
Cl4	C1	Cl5	109.249	Cl4	C1	Cl6	109.249
Cl5	C1	Cl6	109.871	H7	C2	H8	110.167

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.058
2	C	-0.247
3	Cl	-0.102
4	Cl	-0.057
5	Cl	-0.040
6	Cl	-0.040
7	H	0.214
8	H	0.214

	x	y	z	Total
	-0.751	1.260	0.000	1.467
CHELPG
AIM
ESP

	x	y	z
x	9.535	1.190	0.000
y	1.190	10.908	0.000
z	0.000	0.000	9.679

<r²>	338.402
(<r²>)^1/2	18.396

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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