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	hartrees
Energy at 0K	-1458.534170
Energy at 298.15K	-1458.537986
HF Energy	-1458.534170
Nuclear repulsion energy	359.915235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2947	3.11
2	A₁	1434	1366	12.18
3	A₁	1096	1044	17.97
4	A₁	538	512	11.16
5	A₁	354	338	1.55
6	A₂	319	303	0.00
7	E	3193	3042	2.40
7	E	3193	3042	2.39
8	E	1495	1424	5.08
8	E	1495	1424	5.05
9	E	1119	1066	62.53
9	E	1119	1066	62.55
10	E	734	699	125.68
10	E	734	699	125.77
11	E	354	337	1.18
11	E	354	337	1.18
12	E	245	234	0.32
12	E	245	234	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.773
C2	0.000	0.000	0.245
H3	0.000	-1.020	2.133
H4	0.883	0.510	2.133
H5	-0.883	0.510	2.133
Cl6	0.000	1.676	-0.363
Cl7	-1.452	-0.838	-0.363
Cl8	1.452	-0.838	-0.363

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5279	1.0812	1.0812	1.0812	2.7148	2.7148	2.7148
C2	1.5279		2.1456	2.1456	2.1456	1.7829	1.7829	1.7829
H3	1.0812	2.1456		1.7660	1.7660	3.6734	2.8926	2.8926
H4	1.0812	2.1456	1.7660		1.7660	2.8926	3.6734	2.8926
H5	1.0812	2.1456	1.7660	1.7660		2.8926	2.8926	3.6734
Cl6	2.7148	1.7829	3.6734	2.8926	2.8926		2.9032	2.9032
Cl7	2.7148	1.7829	2.8926	3.6734	2.8926	2.9032		2.9032
Cl8	2.7148	1.7829	2.8926	2.8926	3.6734	2.9032	2.9032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.924	C1	C2	Cl7	109.924
C1	C2	Cl8	109.924	C2	C1	H3	109.442
C2	C1	H4	109.442	C2	C1	H5	109.442
H3	C1	H4	109.500	H3	C1	H5	109.500
H4	C1	H5	109.500	Cl6	C2	Cl7	109.015
Cl6	C2	Cl8	109.015	Cl7	C2	Cl8	109.015

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.524
2	C	-0.214
3	H	0.204
4	H	0.204
5	H	0.204
6	Cl	0.042
7	Cl	0.042
8	Cl	0.042

	x	y	z
x	9.302	0.000	0.000
y	0.000	9.305	-0.002
z	0.000	-0.002	7.774

<r²>	218.474
(<r²>)^1/2	14.781

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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