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	hartrees
Energy at 0K	-7793.191999
Energy at 298.15K	-7793.203772
HF Energy	-7793.191999
Nuclear repulsion energy	974.062598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3061	2952	2.88
2	A₁	1425	1374	8.42
3	A₁	1060	1022	7.24
4	A₁	414	400	4.96
5	A₁	218	210	0.01
6	A₂	356	343	0.00
7	E	3149	3036	2.19
7	E	3149	3036	2.19
8	E	1493	1440	4.27
8	E	1493	1440	4.27
9	E	1099	1060	50.84
9	E	1099	1060	50.81
10	E	609	587	96.59
10	E	609	587	96.52
11	E	287	277	2.43
11	E	287	277	2.43
12	E	152	147	0.00
12	E	152	147	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.471
C2	0.000	0.000	1.986
Br3	0.000	1.841	-0.208
Br4	1.594	-0.921	-0.208
Br5	-1.594	-0.921	-0.208
H6	0.000	-1.030	2.352
H7	0.892	0.515	2.352
H8	-0.892	0.515	2.352

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5153	1.9621	1.9621	1.9621	2.1448	2.1448	2.1448
C2	1.5153		2.8639	2.8639	2.8639	1.0928	1.0928	1.0928
Br3	1.9621	2.8639		3.1888	3.1888	3.8463	3.0179	3.0179
Br4	1.9621	2.8639	3.1888		3.1888	3.0179	3.0179	3.8463
Br5	1.9621	2.8639	3.1888	3.1888		3.0179	3.8463	3.0179
H6	2.1448	1.0928	3.8463	3.0179	3.0179		1.7833	1.7833
H7	2.1448	1.0928	3.0179	3.0179	3.8463	1.7833		1.7833
H8	2.1448	1.0928	3.0179	3.8463	3.0179	1.7833	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.582	C1	C2	H7	109.582
C1	C2	H8	109.582	C2	C1	Br3	110.230
C2	C1	Br4	110.230	C2	C1	Br5	110.230
Br3	C1	Br4	108.702	Br3	C1	Br5	108.702
Br4	C1	Br5	108.702	H6	C2	H7	109.360
H6	C2	H8	109.360	H7	C2	H8	109.360

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

using model chemistry: B3LYP/6-31+G**

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	-0.348
2	C	-0.316
3	Br	0.032
4	Br	0.032
5	Br	0.032
6	H	0.189
7	H	0.189
8	H	0.189

<r²>	447.080
(<r²>)^1/2	21.144

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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