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	hartrees
Energy at 0K	-1918.315087
Energy at 298.15K
HF Energy	-1918.315087
Nuclear repulsion energy	527.674629

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'	3113	3008	6.23	90.48	0.07	0.14
2	A'	1472	1423	5.85	7.36	0.69	0.82
3	A'	1342	1297	14.50	3.90	0.68	0.81
4	A'	1055	1019	13.95	3.77	0.17	0.29
5	A'	790	763	37.40	27.99	0.43	0.61
6	A'	717	693	172.38	0.41	0.18	0.30
7	A'	540	522	25.72	9.09	0.13	0.23
8	A'	375	363	2.60	12.28	0.17	0.28
9	A'	307	297	1.19	5.60	0.75	0.86
10	A'	242	234	0.00	3.96	0.71	0.83
11	A'	153	148	0.77	0.82	0.67	0.80
12	A"	3178	3071	0.03	60.41	0.75	0.86
13	A"	1257	1215	10.22	3.63	0.75	0.86
14	A"	982	949	62.69	1.90	0.75	0.86
15	A"	689	666	128.20	5.99	0.75	0.86
16	A"	337	325	2.41	3.83	0.75	0.86
17	A"	246	238	0.41	2.59	0.75	0.86
18	A"	113	109	1.12	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.280	0.000
C2	-1.254	0.375	0.000
Cl3	-2.088	-1.215	0.000
Cl4	0.873	1.988	0.000
Cl5	0.873	-0.555	1.467
Cl6	0.873	-0.555	-1.467
H7	-1.571	0.911	0.891
H8	-1.571	0.911	-0.891

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5295	2.7941	1.8108	1.7919	1.7919	2.1432	2.1432
C2	1.5295		1.7955	2.6694	2.7461	2.7461	1.0873	1.0873
Cl3	2.7941	1.7955		4.3620	3.3695	3.3695	2.3625	2.3625
Cl4	1.8108	2.6694	4.3620		2.9365	2.9365	2.8158	2.8158
Cl5	1.7919	2.7461	3.3695	2.9365		2.9349	2.9080	3.6996
Cl6	1.7919	2.7461	3.3695	2.9365	2.9349		3.6996	2.9080
H7	2.1432	1.0873	2.3625	2.8158	2.9080	3.6996		1.7821
H8	2.1432	1.0873	2.3625	2.8158	3.6996	2.9080	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	114.112	C1	C2	H7	108.796
C1	C2	H8	108.796	C2	C1	Cl4	105.789
C2	C1	Cl5	111.297	C2	C1	Cl6	111.297
Cl3	C2	H7	107.518	Cl3	C2	H8	107.518
Cl4	C1	Cl5	109.191	Cl4	C1	Cl6	109.191
Cl5	C1	Cl6	109.958	H7	C2	H8	110.063

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.333
2	C	-0.436
3	Cl	-0.027
4	Cl	0.051
5	Cl	0.073
6	Cl	0.073
7	H	0.300
8	H	0.300

	x	y	z	Total
	-0.789	1.340	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	8.650	1.434	0.000
y	1.434	10.847	0.000
z	0.000	0.000	9.114

<r²>	348.224
(<r²>)^1/2	18.661

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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