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	hartrees
Energy at 0K	-7792.710156
Energy at 298.15K	-7792.721807
HF Energy	-7792.710156
Nuclear repulsion energy	957.187436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2958	2.74
2	A₁	1477	1421	13.22
3	A₁	1087	1045	14.93
4	A₁	398	383	9.43
5	A₁	211	203	0.06
6	A₂	316	304	0.00
7	E	3165	3044	3.09
7	E	3165	3044	3.09
8	E	1522	1464	5.33
8	E	1522	1464	5.33
9	E	1135	1092	65.79
9	E	1135	1092	65.79
10	E	597	574	116.09
10	E	597	574	116.12
11	E	280	269	2.21
11	E	280	269	2.21
12	E	144	138	0.06
12	E	144	138	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.477
C2	0.000	0.000	1.986
Br3	0.000	1.879	-0.208
Br4	1.627	-0.939	-0.208
Br5	-1.627	-0.939	-0.208
H6	0.000	-1.027	2.360
H7	0.890	0.514	2.360
H8	-0.890	0.514	2.360

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5096	1.9999	1.9999	1.9999	2.1455	2.1455	2.1455
C2	1.5096		2.8890	2.8890	2.8890	1.0933	1.0933	1.0933
Br3	1.9999	2.8890		3.2544	3.2544	3.8786	3.0417	3.0417
Br4	1.9999	2.8890	3.2544		3.2544	3.0417	3.0417	3.8786
Br5	1.9999	2.8890	3.2544	3.2544		3.0417	3.8786	3.0417
H6	2.1455	1.0933	3.8786	3.0417	3.0417		1.7795	1.7795
H7	2.1455	1.0933	3.0417	3.0417	3.8786	1.7795		1.7795
H8	2.1455	1.0933	3.0417	3.8786	3.0417	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.994	C1	C2	H7	109.994
C1	C2	H8	109.994	C2	C1	Br3	110.028
C2	C1	Br4	110.028	C2	C1	Br5	110.028
Br3	C1	Br4	108.909	Br3	C1	Br5	108.909
Br4	C1	Br5	108.909	H6	C2	H7	108.944
H6	C2	H8	108.944	H7	C2	H8	108.943

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

using model chemistry: B3LYP/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	-0.667
2	C	-0.326
3	Br	0.141
4	Br	0.141
5	Br	0.141
6	H	0.190
7	H	0.190
8	H	0.190

<r²>	461.786
(<r²>)^1/2	21.489

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

using model chemistry: B3LYP/6-31G

States and conformations

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