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	hartrees
Energy at 0K	-7792.904850
Energy at 298.15K	-7792.916712
HF Energy	-7792.904850
Nuclear repulsion energy	969.178277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	3096	1.01
2	A₁	1484	1484	20.28
3	A₁	1127	1127	10.27
4	A₁	426	426	9.71
5	A₁	230	230	0.08
6	A₂	314	314	0.00
7	E	3191	3191	0.72
7	E	3190	3190	0.76
8	E	1522	1522	7.01
8	E	1522	1522	6.98
9	E	1148	1148	65.71
9	E	1148	1148	65.86
10	E	667	667	102.00
10	E	666	666	102.79
11	E	293	293	1.33
11	E	292	292	1.34
12	E	157	157	0.13
12	E	157	157	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.968
Br3	0.000	1.855	-0.206
Br4	1.606	-0.927	-0.206
Br5	-1.606	-0.927	-0.206
H6	0.000	-1.027	2.338
H7	0.890	0.514	2.338
H8	-0.890	0.514	2.338

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5063	1.9712	1.9712	1.9712	2.1390	2.1390	2.1390
C2	1.5063		2.8573	2.8573	2.8573	1.0918	1.0918	1.0918
Br3	1.9712	2.8573		3.2129	3.2129	3.8438	3.0097	3.0097
Br4	1.9712	2.8573	3.2129		3.2129	3.0097	3.0097	3.8438
Br5	1.9712	2.8573	3.2129	3.2129		3.0097	3.8438	3.0097
H6	2.1390	1.0918	3.8438	3.0097	3.0097		1.7793	1.7793
H7	2.1390	1.0918	3.0097	3.0097	3.8438	1.7793		1.7793
H8	2.1390	1.0918	3.0097	3.8438	3.0097	1.7793	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.802	C1	C2	H7	109.802
C1	C2	H8	109.802	C2	C1	Br3	109.774
C2	C1	Br4	109.774	C2	C1	Br5	109.774
Br3	C1	Br4	109.166	Br3	C1	Br5	109.166
Br4	C1	Br5	109.166	H6	C2	H7	109.138
H6	C2	H8	109.138	H7	C2	H8	109.138

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

using model chemistry: M06-2X/6-31G

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	-0.767
2	C	-0.349
3	Br	0.167
4	Br	0.167
5	Br	0.167
6	H	0.205
7	H	0.205
8	H	0.205

	x	y	z
x	9.758	0.000	0.000
y	0.000	9.758	0.004
z	0.000	0.004	6.162

<r²>	451.847
(<r²>)^1/2	21.257

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

using model chemistry: M06-2X/6-31G

States and conformations

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