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	hartrees
Energy at 0K	-7714.333809
Energy at 298.15K	-7714.345409
HF Energy	-7714.333809
Nuclear repulsion energy	968.151533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3357	2965	0.10
2	A₁	1562	1379	0.52
3	A₁	1142	1009	20.43
4	A₁	441	389	9.27
5	A₁	243	214	1.12
6	A₂	282	249	0.00
7	E	3535	3122	0.77
7	E	3535	3122	0.77
8	E	1662	1467	1.85
8	E	1662	1467	1.85
9	E	1195	1055	64.67
9	E	1195	1055	64.67
10	E	747	659	78.32
10	E	747	659	78.32
11	E	288	254	0.39
11	E	288	254	0.39
12	E	160	141	0.39
12	E	160	141	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.414
C2	0.000	0.000	1.973
Br3	0.000	1.859	-0.203
Br4	1.610	-0.929	-0.203
Br5	-1.610	-0.929	-0.203
H6	0.000	-1.033	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		1.5596	1.9584	1.9584	1.9584	2.1932	2.1932	2.1932
C2	1.5596		2.8622	2.8622	2.8622	1.0988	1.0988	1.0988
Br3	1.9584	2.8622		3.2192	3.2192	3.8564	3.0189	3.0189
Br4	1.9584	2.8622	3.2192		3.2192	3.0189	3.0189	3.8564
Br5	1.9584	2.8622	3.2192	3.2192		3.0189	3.8564	3.0189
H6	2.1932	1.0988	3.8564	3.0189	3.0189		1.7887	1.7887
H7	2.1932	1.0988	3.0189	3.0189	3.8564	1.7887		1.7887
H8	2.1932	1.0988	3.0189	3.8564	3.0189	1.7887	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.969	C1	C2	H7	109.969
C1	C2	H8	109.969	C2	C1	Br3	108.368
C2	C1	Br4	108.368	C2	C1	Br5	108.368
Br3	C1	Br4	110.551	Br3	C1	Br5	110.551
Br4	C1	Br5	110.551	H6	C2	H7	108.969
H6	C2	H8	108.969	H7	C2	H8	108.969

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

using model chemistry: HSEh1PBE/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	-0.109
2	C	-0.230
3	Br	0.012
4	Br	0.012
5	Br	0.012
6	H	0.101
7	H	0.101
8	H	0.101

<r²>	449.567
(<r²>)^1/2	21.203

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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