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	hartrees
Energy at 0K	-1449.286111
Energy at 298.15K	-1449.289636
HF Energy	-1448.915409
Nuclear repulsion energy	345.599309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	2962	0.97
2	A₁	1494	1448	12.66
3	A₁	1067	1034	16.66
4	A₁	466	452	11.93
5	A₁	310	300	1.74
6	A₂	303	294	0.00
7	E	3136	3039	1.07
7	E	3136	3039	1.07
8	E	1553	1505	4.82
8	E	1553	1505	4.82
9	E	1161	1125	55.90
9	E	1161	1125	55.90
10	E	678	657	97.61
10	E	678	657	97.61
11	E	330	319	0.40
11	E	330	319	0.40
12	E	222	215	0.58
12	E	222	215	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.805
C2	0.000	0.000	0.284
H3	0.000	-1.035	2.168
H4	0.896	0.517	2.168
H5	-0.896	0.517	2.168
Cl6	0.000	1.765	-0.373
Cl7	-1.529	-0.883	-0.373
Cl8	1.529	-0.883	-0.373

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5203	1.0968	1.0968	1.0968	2.8037	2.8037	2.8037
C2	1.5203		2.1493	2.1493	2.1493	1.8839	1.8839	1.8839
H3	1.0968	2.1493		1.7923	1.7923	3.7816	2.9699	2.9699
H4	1.0968	2.1493	1.7923		1.7923	2.9699	3.7816	2.9699
H5	1.0968	2.1493	1.7923	1.7923		2.9699	2.9699	3.7816
Cl6	2.8037	1.8839	3.7816	2.9699	2.9699		3.0577	3.0577
Cl7	2.8037	1.8839	2.9699	3.7816	2.9699	3.0577		3.0577
Cl8	2.8037	1.8839	2.9699	2.9699	3.7816	3.0577	3.0577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.436	C1	C2	Cl7	110.436
C1	C2	Cl8	110.436	C2	C1	H3	109.354
C2	C1	H4	109.354	C2	C1	H5	109.354
H3	C1	H4	109.588	H3	C1	H5	109.588
H4	C1	H5	109.588	Cl6	C2	Cl7	108.489
Cl6	C2	Cl8	108.489	Cl7	C2	Cl8	108.489

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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