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	hartrees
Energy at 0K	-7794.586030
Energy at 298.15K	-7794.598077
HF Energy	-7794.586030
Nuclear repulsion energy	979.249466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	2903	6.31
2	A₁	1545	1404	1.67
3	A₁	1127	1024	2.23
4	A₁	444	404	5.56
5	A₁	236	214	0.03
6	A₂	343	311	0.00
7	E	3280	2980	5.71
7	E	3280	2980	5.71
8	E	1600	1454	2.83
8	E	1600	1454	2.83
9	E	1196	1086	58.16
9	E	1196	1086	58.16
10	E	714	649	89.20
10	E	714	649	89.20
11	E	301	273	1.54
11	E	301	273	1.54
12	E	165	150	0.02
12	E	165	150	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.451
C2	0.000	0.000	1.972
Br3	0.000	1.833	-0.205
Br4	1.587	-0.916	-0.205
Br5	-1.587	-0.916	-0.205
H6	0.000	-1.020	2.334
H7	0.883	0.510	2.334
H8	-0.883	0.510	2.334

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5207	1.9468	1.9468	1.9468	2.1417	2.1417	2.1417
C2	1.5207		2.8457	2.8457	2.8457	1.0823	1.0823	1.0823
Br3	1.9468	2.8457		3.1748	3.1748	3.8192	2.9964	2.9964
Br4	1.9468	2.8457	3.1748		3.1748	2.9964	2.9964	3.8192
Br5	1.9468	2.8457	3.1748	3.1748		2.9964	3.8192	2.9964
H6	2.1417	1.0823	3.8192	2.9964	2.9964		1.7664	1.7664
H7	2.1417	1.0823	2.9964	2.9964	3.8192	1.7664		1.7664
H8	2.1417	1.0823	2.9964	3.8192	2.9964	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.571	C1	C2	H7	109.571
C1	C2	H8	109.571	C2	C1	Br3	109.690
C2	C1	Br4	109.690	C2	C1	Br5	109.690
Br3	C1	Br4	109.251	Br3	C1	Br5	109.251
Br4	C1	Br5	109.251	H6	C2	H7	109.371
H6	C2	H8	109.371	H7	C2	H8	109.371

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

using model chemistry: HF/6-311G**

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	-0.411
2	C	-0.144
3	Br	0.050
4	Br	0.050
5	Br	0.050
6	H	0.135
7	H	0.135
8	H	0.135

<r²>	443.228
(<r²>)^1/2	21.053

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

using model chemistry: HF/6-311G**

States and conformations

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