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	hartrees
Energy at 0K	-1914.671961
Energy at 298.15K
HF Energy	-1914.671961
Nuclear repulsion energy	520.237817

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'	3318	2996	3.30	91.42	0.09	0.16
2	A'	1621	1464	10.10	11.13	0.75	0.86
3	A'	1459	1317	14.13	12.99	0.57	0.73
4	A'	1185	1070	8.40	12.90	0.15	0.26
5	A'	848	766	62.72	63.69	0.56	0.72
6	A'	752	679	122.88	4.32	0.14	0.25
7	A'	561	506	27.24	20.55	0.11	0.20
8	A'	388	350	2.21	21.55	0.19	0.32
9	A'	317	286	1.89	9.01	0.73	0.84
10	A'	249	225	0.24	5.76	0.64	0.78
11	A'	159	144	1.23	1.10	0.70	0.82
12	A"	3401	3071	2.91	63.07	0.75	0.86
13	A"	1369	1237	16.88	8.86	0.75	0.86
14	A"	1066	963	56.71	5.31	0.75	0.86
15	A"	759	686	96.60	22.90	0.75	0.86
16	A"	353	319	0.37	4.44	0.75	0.86
17	A"	253	229	2.02	3.37	0.75	0.86
18	A"	113	102	2.67	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.286	0.000
C2	-1.257	0.386	0.000
Cl3	-2.105	-1.253	0.000
Cl4	0.882	2.023	0.000
Cl5	0.882	-0.556	1.494
Cl6	0.882	-0.556	-1.494
H7	-1.590	0.897	0.885
H8	-1.590	0.897	-0.885

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5112	2.8140	1.8477	1.8276	1.8276	2.1316	2.1316
C2	1.5112		1.8452	2.6939	2.7745	2.7745	1.0744	1.0744
Cl3	2.8140	1.8452		4.4334	3.4120	3.4120	2.3812	2.3812
Cl4	1.8477	2.6939	4.4334		2.9803	2.9803	2.8571	2.8571
Cl5	1.8276	2.7745	3.4120	2.9803		2.9871	2.9320	3.7258
Cl6	1.8276	2.7745	3.4120	2.9803	2.9871		3.7258	2.9320
H7	2.1316	1.0744	2.3812	2.8571	2.9320	3.7258		1.7692
H8	2.1316	1.0744	2.3812	2.8571	3.7258	2.9320	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	113.569	C1	C2	H7	109.901
C1	C2	H8	109.901	C2	C1	Cl4	106.214
C2	C1	Cl5	112.049	C2	C1	Cl6	112.049
Cl3	C2	H7	106.272	Cl3	C2	H8	106.272
Cl4	C1	Cl5	108.365	Cl4	C1	Cl6	108.365
Cl5	C1	Cl6	109.616	H7	C2	H8	110.836

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

using model chemistry: HF/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	-0.589
2	C	-0.415
3	Cl	0.024
4	Cl	0.120
5	Cl	0.154
6	Cl	0.154
7	H	0.276
8	H	0.276

	x	y	z	Total
	-1.115	1.822	0.000	2.136
CHELPG
AIM
ESP

	x	y	z
x	6.923	1.544	0.000
y	1.544	10.045	0.000
z	0.000	0.000	8.113

<r²>	357.914
(<r²>)^1/2	18.919

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

using model chemistry: HF/6-31G

States and conformations

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