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	hartrees
Energy at 0K	-1458.746445
Energy at 298.15K	-1458.750100
HF Energy	-1458.746445
Nuclear repulsion energy	358.825730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2956	1.96
2	A₁	1418	1372	8.81
3	A₁	1068	1033	17.61
4	A₁	516	499	9.37
5	A₁	340	329	0.80
6	A₂	297	287	0.00
7	E	3135	3033	2.70
7	E	3135	3033	2.71
8	E	1481	1433	3.36
8	E	1481	1433	3.36
9	E	1101	1066	49.82
9	E	1101	1066	49.84
10	E	676	654	123.30
10	E	676	654	123.25
11	E	341	330	2.48
11	E	341	330	2.48
12	E	236	228	0.12
12	E	236	228	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.774
C2	0.000	0.000	0.248
H3	0.000	-1.016	2.130
H4	0.879	0.508	2.130
H5	-0.879	0.508	2.130
Cl6	0.000	1.679	-0.363
Cl7	-1.454	-0.839	-0.363
Cl8	1.454	-0.839	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5260	1.0762	1.0762	1.0762	2.7178	2.7178	2.7178
C2	1.5260		2.1386	2.1386	2.1386	1.7868	1.7868	1.7868
H3	1.0762	2.1386		1.7590	1.7590	3.6711	2.8916	2.8916
H4	1.0762	2.1386	1.7590		1.7590	2.8916	3.6711	2.8916
H5	1.0762	2.1386	1.7590	1.7590		2.8916	2.8916	3.6711
Cl6	2.7178	1.7868	3.6711	2.8916	2.8916		2.9081	2.9081
Cl7	2.7178	1.7868	2.8916	3.6711	2.8916	2.9081		2.9081
Cl8	2.7178	1.7868	2.8916	2.8916	3.6711	2.9081	2.9081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.004	C1	C2	Cl7	110.004
C1	C2	Cl8	110.004	C2	C1	H3	109.322
C2	C1	H4	109.322	C2	C1	H5	109.322
H3	C1	H4	109.620	H3	C1	H5	109.620
H4	C1	H5	109.620	Cl6	C2	Cl7	108.933
Cl6	C2	Cl8	108.933	Cl7	C2	Cl8	108.933

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

using model chemistry: B3LYP/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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All results from a given calculation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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