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	hartrees
Energy at 0K	-1458.690797
Energy at 298.15K	-1458.694511
Nuclear repulsion energy	360.940183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2954	2.38
2	A₁	1414	1353	12.82
3	A₁	1099	1051	19.83
4	A₁	530	507	11.87
5	A₁	349	334	1.58
6	A₂	308	294	0.00
7	E	3187	3049	2.02
7	E	3187	3049	2.02
8	E	1476	1412	4.28
8	E	1476	1412	4.27
9	E	1100	1053	64.22
9	E	1100	1053	64.22
10	E	712	681	135.04
10	E	711	681	135.10
11	E	344	329	1.35
11	E	344	329	1.35
12	E	240	229	0.26
12	E	240	229	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.759
C2	0.000	0.000	0.248
H3	0.000	-1.028	2.123
H4	0.890	0.514	2.123
H5	-0.890	0.514	2.123
Cl6	0.000	1.680	-0.361
Cl7	-1.455	-0.840	-0.361
Cl8	1.455	-0.840	-0.361

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5110	1.0903	1.0903	1.0903	2.7051	2.7051	2.7051
C2	1.5110		2.1376	2.1376	2.1376	1.7868	1.7868	1.7868
H3	1.0903	2.1376		1.7806	1.7806	3.6742	2.8844	2.8844
H4	1.0903	2.1376	1.7806		1.7806	2.8844	3.6742	2.8844
H5	1.0903	2.1376	1.7806	1.7806		2.8844	2.8844	3.6742
Cl6	2.7051	1.7868	3.6742	2.8844	2.8844		2.9092	2.9092
Cl7	2.7051	1.7868	2.8844	3.6742	2.8844	2.9092		2.9092
Cl8	2.7051	1.7868	2.8844	2.8844	3.6742	2.9092	2.9092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.941	C1	C2	Cl7	109.941
C1	C2	Cl8	109.941	C2	C1	H3	109.457
C2	C1	H4	109.457	C2	C1	H5	109.457
H3	C1	H4	109.485	H3	C1	H5	109.485
H4	C1	H5	109.485	Cl6	C2	Cl7	108.998
Cl6	C2	Cl8	108.998	Cl7	C2	Cl8	108.998

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

using model chemistry: B1B95/6-31+G**

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	-0.542
2	C	-0.199
3	H	0.205
4	H	0.205
5	H	0.205
6	Cl	0.042
7	Cl	0.042
8	Cl	0.042

<r²>	217.369
(<r²>)^1/2	14.743

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

using model chemistry: B1B95/6-31+G**

States and conformations

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