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	hartrees
Energy at 0K	-7791.626396
Energy at 298.15K	-7791.638160
HF Energy	-7791.626396
Nuclear repulsion energy	968.188302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2957	1.77
2	A₁	1480	1415	21.18
3	A₁	1122	1072	13.58
4	A₁	411	393	9.23
5	A₁	220	210	0.11
6	A₂	325	311	0.00
7	E	3195	3054	1.57
7	E	3195	3054	1.57
8	E	1520	1453	6.95
8	E	1520	1453	6.95
9	E	1140	1090	68.14
9	E	1140	1090	68.13
10	E	628	600	106.63
10	E	628	600	106.61
11	E	286	273	1.61
11	E	286	273	1.61
12	E	150	143	0.11
12	E	150	143	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.468
C2	0.000	0.000	1.970
Br3	0.000	1.856	-0.206
Br4	1.608	-0.928	-0.206
Br5	-1.608	-0.928	-0.206
H6	0.000	-1.027	2.344
H7	0.890	0.514	2.344
H8	-0.890	0.514	2.344

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5023	1.9750	1.9750	1.9750	2.1388	2.1388	2.1388
C2	1.5023		2.8606	2.8606	2.8606	1.0931	1.0931	1.0931
Br3	1.9750	2.8606		3.2154	3.2154	3.8495	3.0162	3.0162
Br4	1.9750	2.8606	3.2154		3.2154	3.0162	3.0162	3.8495
Br5	1.9750	2.8606	3.2154	3.2154		3.0162	3.8495	3.0162
H6	2.1388	1.0931	3.8495	3.0162	3.0162		1.7793	1.7793
H7	2.1388	1.0931	3.0162	3.0162	3.8495	1.7793		1.7793
H8	2.1388	1.0931	3.0162	3.8495	3.0162	1.7793	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.988	C1	C2	H7	109.988
C1	C2	H8	109.988	C2	C1	Br3	109.957
C2	C1	Br4	109.957	C2	C1	Br5	109.957
Br3	C1	Br4	108.981	Br3	C1	Br5	108.981
Br4	C1	Br5	108.981	H6	C2	H7	108.949
H6	C2	H8	108.949	H7	C2	H8	108.949

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

using model chemistry: PBE1PBE/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	-0.780
2	C	-0.401
3	Br	0.172
4	Br	0.172
5	Br	0.172
6	H	0.221
7	H	0.221
8	H	0.221

<r²>	452.166
(<r²>)^1/2	21.264

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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