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	hartrees
Energy at 0K	-1455.789857
Energy at 298.15K	-1455.793719
Nuclear repulsion energy	352.258347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	2918	8.60
2	A₁	1588	1430	6.17
3	A₁	1174	1057	18.93
4	A₁	517	466	18.07
5	A₁	350	315	3.02
6	A₂	326	294	0.00
7	E	3346	3012	8.49
7	E	3346	3012	8.49
8	E	1631	1469	7.63
8	E	1631	1469	7.63
9	E	1240	1116	78.04
9	E	1240	1116	78.04
10	E	747	673	129.03
10	E	747	673	129.03
11	E	360	324	0.64
11	E	360	324	0.64
12	E	252	227	0.79
12	E	252	227	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.788
C2	0.000	0.000	0.269
H3	0.000	-1.017	2.153
H4	0.880	0.508	2.153
H5	-0.880	0.508	2.153
Cl6	0.000	1.727	-0.369
Cl7	-1.496	-0.864	-0.369
Cl8	1.496	-0.864	-0.369

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5192	1.0803	1.0803	1.0803	2.7631	2.7631	2.7631
C2	1.5192		2.1412	2.1412	2.1412	1.8411	1.8411	1.8411
H3	1.0803	2.1412		1.7609	1.7609	3.7268	2.9362	2.9362
H4	1.0803	2.1412	1.7609		1.7609	2.9362	3.7268	2.9362
H5	1.0803	2.1412	1.7609	1.7609		2.9362	2.9362	3.7268
Cl6	2.7631	1.8411	3.7268	2.9362	2.9362		2.9914	2.9914
Cl7	2.7631	1.8411	2.9362	3.7268	2.9362	2.9914		2.9914
Cl8	2.7631	1.8411	2.9362	2.9362	3.7268	2.9914	2.9914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.264	C1	C2	Cl7	110.264
C1	C2	Cl8	110.264	C2	C1	H3	109.761
C2	C1	H4	109.761	C2	C1	H5	109.761
H3	C1	H4	109.180	H3	C1	H5	109.180
H4	C1	H5	109.180	Cl6	C2	Cl7	108.667
Cl6	C2	Cl8	108.667	Cl7	C2	Cl8	108.667

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

using model chemistry: HF/SDD

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	-0.411
2	C	-0.335
3	H	0.223
4	H	0.223
5	H	0.223
6	Cl	0.026
7	Cl	0.026
8	Cl	0.026

<r²>	227.874
(<r²>)^1/2	15.096

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

using model chemistry: HF/SDD

States and conformations

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