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	hartrees
Energy at 0K	-7764.183782
Energy at 298.15K	-7764.195564
HF Energy	-7764.183782
Nuclear repulsion energy	982.289061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2938	1.30
2	A₁	1473	1399	20.52
3	A₁	1060	1006	6.38
4	A₁	423	402	4.96
5	A₁	217	207	0.11
6	A₂	317	301	0.00
7	E	3184	3023	1.44
7	E	3184	3023	1.44
8	E	1542	1464	5.78
8	E	1542	1464	5.78
9	E	1146	1088	54.70
9	E	1146	1088	54.68
10	E	672	638	76.51
10	E	672	638	76.48
11	E	279	265	1.09
11	E	279	265	1.09
12	E	149	142	0.07
12	E	149	142	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
C2	0.000	0.000	1.974
Br3	0.000	1.825	-0.206
Br4	1.581	-0.913	-0.206
Br5	-1.581	-0.913	-0.206
H6	0.000	-1.030	2.337
H7	0.892	0.515	2.337
H8	-0.892	0.515	2.337

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5190	1.9412	1.9412	1.9412	2.1457	2.1457	2.1457
C2	1.5190		2.8429	2.8429	2.8429	1.0924	1.0924	1.0924
Br3	1.9412	2.8429		3.1618	3.1618	3.8236	2.9963	2.9963
Br4	1.9412	2.8429	3.1618		3.1618	2.9963	2.9963	3.8236
Br5	1.9412	2.8429	3.1618	3.1618		2.9963	3.8236	2.9963
H6	2.1457	1.0924	3.8236	2.9963	2.9963		1.7845	1.7845
H7	2.1457	1.0924	2.9963	2.9963	3.8236	1.7845		1.7845
H8	2.1457	1.0924	2.9963	3.8236	2.9963	1.7845	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.421	C1	C2	H7	109.421
C1	C2	H8	109.421	C2	C1	Br3	109.889
C2	C1	Br4	109.889	C2	C1	Br5	109.889
Br3	C1	Br4	109.050	Br3	C1	Br5	109.050
Br4	C1	Br5	109.050	H6	C2	H7	109.522
H6	C2	H8	109.522	H7	C2	H8	109.522

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)

using model chemistry: mPW1PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.285
2	C	-0.609
3	Br	0.040
4	Br	0.040
5	Br	0.040
6	H	0.258
7	H	0.258
8	H	0.258

<r²>	439.023
(<r²>)^1/2	20.953

All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃CBr₃ (1,1,1-tribromoethane)