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	hartrees
Energy at 0K	-1458.698344
Energy at 298.15K	-1458.701906
HF Energy	-1458.698344
Nuclear repulsion energy	356.117864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3012	2968	3.33
2	A₁	1394	1374	7.99
3	A₁	1046	1031	30.07
4	A₁	499	492	13.56
5	A₁	333	328	0.82
6	A₂	310	305	0.00
7	E	3099	3054	4.28
7	E	3099	3054	4.29
8	E	1452	1432	2.45
8	E	1452	1432	2.44
9	E	1081	1065	58.18
9	E	1081	1065	58.17
10	E	632	623	159.98
10	E	632	623	159.91
11	E	337	332	4.10
11	E	337	332	4.10
12	E	231	228	0.02
12	E	231	228	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.000	0.000	0.258
H3	0.000	-1.031	2.135
H4	0.893	0.515	2.135
H5	-0.893	0.515	2.135
Cl6	0.000	1.706	-0.364
Cl7	-1.478	-0.853	-0.364
Cl8	1.478	-0.853	-0.364

	C1	C2	H3	H4	H5	Cl6	Cl7	Cl8
C1		1.5139	1.0930	1.0930	1.0930	2.7338	2.7338	2.7338
C2	1.5139		2.1420	2.1420	2.1420	1.8161	1.8161	1.8161
H3	1.0930	2.1420		1.7851	1.7851	3.7067	2.9093	2.9093
H4	1.0930	2.1420	1.7851		1.7851	2.9093	3.7067	2.9093
H5	1.0930	2.1420	1.7851	1.7851		2.9093	2.9093	3.7067
Cl6	2.7338	1.8161	3.7067	2.9093	2.9093		2.9552	2.9552
Cl7	2.7338	1.8161	2.9093	3.7067	2.9093	2.9552		2.9552
Cl8	2.7338	1.8161	2.9093	2.9093	3.7067	2.9552	2.9552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl6	110.033	C1	C2	Cl7	110.033
C1	C2	Cl8	110.033	C2	C1	H3	109.446
C2	C1	H4	109.446	C2	C1	H5	109.446
H3	C1	H4	109.496	H3	C1	H5	109.496
H4	C1	H5	109.497	Cl6	C2	Cl7	108.904
Cl6	C2	Cl8	108.904	Cl7	C2	Cl8	108.904

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

using model chemistry: B97D3/TZVP

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	-0.311
2	C	-0.025
3	H	0.144
4	H	0.144
5	H	0.144
6	Cl	-0.032
7	Cl	-0.032
8	Cl	-0.032

	x	y	z
x	9.292	0.000	0.000
y	0.000	9.292	-0.000
z	0.000	-0.000	7.494

<r²>	222.367
(<r²>)^1/2	14.912

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

using model chemistry: B97D3/TZVP

States and conformations

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