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	hartrees
Energy at 0K	-7714.362878
Energy at 298.15K	-7714.374480
HF Energy	-7714.362878
Nuclear repulsion energy	968.849624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	2964	0.12
2	A₁	1563	1379	0.61
3	A₁	1144	1009	20.43
4	A₁	441	389	9.31
5	A₁	243	214	1.15
6	A₂	281	248	0.00
7	E	3539	3122	0.89
7	E	3539	3122	0.89
8	E	1663	1467	1.90
8	E	1663	1467	1.90
9	E	1195	1055	65.29
9	E	1195	1055	65.29
10	E	749	661	78.42
10	E	749	661	78.42
11	E	288	254	0.38
11	E	288	254	0.38
12	E	160	141	0.41
12	E	160	141	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.413
C2	0.000	0.000	1.972
Br3	0.000	1.857	-0.203
Br4	1.608	-0.929	-0.203
Br5	-1.608	-0.929	-0.203
H6	0.000	-1.032	2.348
H7	0.894	0.516	2.348
H8	-0.894	0.516	2.348

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5590	1.9569	1.9569	1.9569	2.1925	2.1925	2.1925
C2	1.5590		2.8606	2.8606	2.8606	1.0985	1.0985	1.0985
Br3	1.9569	2.8606		3.2167	3.2167	3.8545	3.0175	3.0175
Br4	1.9569	2.8606	3.2167		3.2167	3.0175	3.0175	3.8545
Br5	1.9569	2.8606	3.2167	3.2167		3.0175	3.8545	3.0175
H6	2.1925	1.0985	3.8545	3.0175	3.0175		1.7882	1.7882
H7	2.1925	1.0985	3.0175	3.0175	3.8545	1.7882		1.7882
H8	2.1925	1.0985	3.0175	3.8545	3.0175	1.7882	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.975	C1	C2	H7	109.975
C1	C2	H8	109.975	C2	C1	Br3	108.372
C2	C1	Br4	108.372	C2	C1	Br5	108.372
Br3	C1	Br4	110.548	Br3	C1	Br5	110.548
Br4	C1	Br5	110.548	H6	C2	H7	108.962
H6	C2	H8	108.962	H7	C2	H8	108.962

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

using model chemistry: PBE1PBE/STO-3G

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	-0.111
2	C	-0.231
3	Br	0.013
4	Br	0.013
5	Br	0.013
6	H	0.101
7	H	0.101
8	H	0.101

<r²>	448.968
(<r²>)^1/2	21.189

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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