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	hartrees
Energy at 0K	-7799.379943
Energy at 298.15K	-7799.391487
HF Energy	-7799.379943
Nuclear repulsion energy	970.312679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2961	1.87
2	A₁	1353	1343	9.96
3	A₁	1030	1023	12.20
4	A₁	400	397	4.91
5	A₁	208	206	0.01
6	A₂	294	292	0.00
7	E	3067	3045	2.33
7	E	3067	3045	2.33
8	E	1418	1409	3.02
8	E	1418	1409	3.02
9	E	1043	1036	51.90
9	E	1043	1036	51.90
10	E	578	574	99.91
10	E	578	574	99.91
11	E	267	266	2.94
11	E	267	266	2.94
12	E	141	140	0.00
12	E	141	140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.978
Br3	0.000	1.851	-0.207
Br4	1.603	-0.925	-0.207
Br5	-1.603	-0.925	-0.207
H6	0.000	-1.034	2.346
H7	0.895	0.517	2.346
H8	-0.895	0.517	2.346

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5131	1.9687	1.9687	1.9687	2.1469	2.1469	2.1469
C2	1.5131		2.8631	2.8631	2.8631	1.0973	1.0973	1.0973
Br3	1.9687	2.8631		3.2056	3.2056	3.8519	3.0164	3.0164
Br4	1.9687	2.8631	3.2056		3.2056	3.0164	3.0164	3.8519
Br5	1.9687	2.8631	3.2056	3.2056		3.0164	3.8519	3.0164
H6	2.1469	1.0973	3.8519	3.0164	3.0164		1.7902	1.7902
H7	2.1469	1.0973	3.0164	3.0164	3.8519	1.7902		1.7902
H8	2.1469	1.0973	3.0164	3.8519	3.0164	1.7902	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.625	C1	C2	H7	109.625
C1	C2	H8	109.625	C2	C1	Br3	109.939
C2	C1	Br4	109.939	C2	C1	Br5	109.939
Br3	C1	Br4	109.000	Br3	C1	Br5	109.000
Br4	C1	Br5	109.000	H6	C2	H7	109.317
H6	C2	H8	109.317	H7	C2	H8	109.317

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.143
2	C	-0.234
3	Br	-0.003
4	Br	-0.003
5	Br	-0.003
6	H	0.129
7	H	0.129
8	H	0.129

<r²>	450.160
(<r²>)^1/2	21.217

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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