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	hartrees
Energy at 0K	-1458.603873
Energy at 298.15K	-1458.607445
HF Energy	-1458.603873
Nuclear repulsion energy	356.333135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3019	2967	4.48
2	A₁	1394	1370	8.65
3	A₁	1047	1029	25.93
4	A₁	502	493	13.29
5	A₁	338	332	0.82
6	A₂	311	306	0.00
7	E	3115	3061	4.22
7	E	3115	3061	4.22
8	E	1458	1433	3.30
8	E	1458	1433	3.31
9	E	1081	1062	58.16
9	E	1081	1062	58.12
10	E	636	625	163.05
10	E	636	625	162.85
11	E	340	334	4.28
11	E	340	334	4.28
12	E	234	230	0.03
12	E	234	230	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.000	0.000	0.254
H3	0.000	-1.034	2.139
H4	0.895	0.517	2.139
H5	-0.895	0.517	2.139
Cl6	0.000	1.704	-0.365
Cl7	-1.476	-0.852	-0.365
Cl8	1.476	-0.852	-0.365

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5214	1.0956	1.0956	1.0956	2.7355	2.7355	2.7355
C2	1.5214		2.1494	2.1494	2.1494	1.8127	1.8127	1.8127
H3	1.0956	2.1494		1.7904	1.7904	3.7094	2.9113	2.9113
H4	1.0956	2.1494	1.7904		1.7904	2.9113	3.7094	2.9113
H5	1.0956	2.1494	1.7904	1.7904		2.9113	2.9113	3.7094
Cl6	2.7355	1.8127	3.7094	2.9113	2.9113		2.9512	2.9512
Cl7	2.7355	1.8127	2.9113	3.7094	2.9113	2.9512		2.9513
Cl8	2.7355	1.8127	2.9113	2.9113	3.7094	2.9512	2.9513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	109.616	C1	C2	Cl7	109.616
C1	C2	Cl8	109.616	C2	C1	H3	109.392
C2	C1	H4	109.392	C2	C1	H5	109.392
H3	C1	H4	109.550	H3	C1	H5	109.550
H4	C1	H5	109.550	Cl6	C2	Cl7	109.326
Cl6	C2	Cl8	109.326	Cl7	C2	Cl8	109.326

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

using model chemistry: B97D3/6-31+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	-0.557
2	C	-0.123
3	H	0.198
4	H	0.198
5	H	0.198
6	Cl	0.029
7	Cl	0.029
8	Cl	0.029

	x	y	z
x	9.943	0.000	0.000
y	0.000	9.943	-0.000
z	0.000	-0.000	8.264

<r²>	222.335
(<r²>)^1/2	14.911

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

using model chemistry: B97D3/6-31+G**

States and conformations

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