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	hartrees
Energy at 0K	-7763.124720
Energy at 298.15K	-7763.136491
HF Energy	-7763.124720
Nuclear repulsion energy	961.939514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2931	0.66
2	A₁	1475	1414	18.16
3	A₁	1062	1018	8.96
4	A₁	397	381	7.13
5	A₁	222	212	0.12
6	A₂	300	287	0.00
7	E	3140	3010	0.28
7	E	3140	3010	0.30
8	E	1535	1471	4.45
8	E	1535	1471	4.42
9	E	1139	1092	67.05
9	E	1139	1092	67.24
10	E	673	645	92.72
10	E	672	644	93.77
11	E	290	278	0.78
11	E	290	278	0.79
12	E	146	140	0.18
12	E	146	140	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.444
C2	0.000	0.000	1.963
Br3	0.000	1.873	-0.204
Br4	1.622	-0.937	-0.204
Br5	-1.622	-0.937	-0.204
H6	0.000	-1.030	2.328
H7	0.892	0.515	2.328
H8	-0.892	0.515	2.328

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5185	1.9822	1.9822	1.9822	2.1471	2.1471	2.1471
C2	1.5185		2.8644	2.8644	2.8644	1.0930	1.0930	1.0930
Br3	1.9822	2.8644		3.2443	3.2443	3.8525	3.0089	3.0089
Br4	1.9822	2.8644	3.2443		3.2443	3.0089	3.0089	3.8525
Br5	1.9822	2.8644	3.2443	3.2443		3.0089	3.8525	3.0089
H6	2.1471	1.0930	3.8525	3.0089	3.0089		1.7842	1.7842
H7	2.1471	1.0930	3.0089	3.0089	3.8525	1.7842		1.7842
H8	2.1471	1.0930	3.0089	3.8525	3.0089	1.7842	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.527	C1	C2	H7	109.527
C1	C2	H8	109.527	C2	C1	Br3	109.099
C2	C1	Br4	109.099	C2	C1	Br5	109.099
Br3	C1	Br4	109.841	Br3	C1	Br5	109.841
Br4	C1	Br5	109.841	H6	C2	H7	109.415
H6	C2	H8	109.415	H7	C2	H8	109.415

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

using model chemistry: M06-2X/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	-0.791
2	C	-0.495
3	Br	0.186
4	Br	0.186
5	Br	0.186
6	H	0.243
7	H	0.243
8	H	0.243

	x	y	z
x	9.763	0.000	0.000
y	0.000	9.763	0.002
z	0.000	0.002	5.812

<r²>	458.251
(<r²>)^1/2	21.407

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

using model chemistry: M06-2X/3-21G

States and conformations

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