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	hartrees
Energy at 0K	-1456.635310
Energy at 298.15K	-1456.639232
HF Energy	-1455.914192
Nuclear repulsion energy	362.369446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	2948	2.05
2	A₁	1470	1373	8.10
3	A₁	1138	1063	15.96
4	A₁	549	513	9.92
5	A₁	365	341	1.71
6	A₂	334	312	0.00
7	E	3268	3054	2.34
7	E	3268	3054	2.34
8	E	1539	1438	3.36
8	E	1539	1438	3.36
9	E	1148	1073	56.33
9	E	1148	1073	56.33
10	E	775	724	106.01
10	E	775	724	106.01
11	E	360	337	0.54
11	E	360	337	0.54
12	E	256	239	0.28
12	E	256	239	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.753
C2	0.000	0.000	0.240
H3	0.000	-1.024	2.113
H4	0.887	0.512	2.113
H5	-0.887	0.512	2.113
Cl6	0.000	1.674	-0.359
Cl7	-1.449	-0.837	-0.359
Cl8	1.449	-0.837	-0.359

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5127	1.0857	1.0857	1.0857	2.6943	2.6943	2.6943
C2	1.5127		2.1344	2.1344	2.1344	1.7775	1.7775	1.7775
H3	1.0857	2.1344		1.7743	1.7743	3.6588	2.8711	2.8711
H4	1.0857	2.1344	1.7743		1.7743	2.8711	3.6588	2.8711
H5	1.0857	2.1344	1.7743	1.7743		2.8711	2.8711	3.6588
Cl6	2.6943	1.7775	3.6588	2.8711	2.8711		2.8988	2.8988
Cl7	2.6943	1.7775	2.8711	3.6588	2.8711	2.8988		2.8988
Cl8	2.6943	1.7775	2.8711	2.8711	3.6588	2.8988	2.8988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.684	C1	C2	Cl7	109.684
C1	C2	Cl8	109.684	C2	C1	H3	109.357
C2	C1	H4	109.357	C2	C1	H5	109.357
H3	C1	H4	109.585	H3	C1	H5	109.585
H4	C1	H5	109.585	Cl6	C2	Cl7	109.258
Cl6	C2	Cl8	109.258	Cl7	C2	Cl8	109.258

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CCl₃ (Ethane, 1,1,1-trichloro-)