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	hartrees
Energy at 0K	-7787.134200
Energy at 298.15K	-7787.146226
HF Energy	-7787.134200
Nuclear repulsion energy	981.888446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	2910	6.90
2	A₁	1571	1411	2.32
3	A₁	1141	1025	1.76
4	A₁	446	400	5.97
5	A₁	239	215	0.07
6	A₂	337	302	0.00
7	E	3325	2988	4.99
7	E	3325	2988	4.99
8	E	1628	1463	2.77
8	E	1628	1463	2.77
9	E	1207	1085	49.73
9	E	1207	1085	49.73
10	E	713	640	83.69
10	E	713	640	83.69
11	E	300	270	1.35
11	E	300	270	1.35
12	E	170	153	0.04
12	E	170	153	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.976
Br3	0.000	1.826	-0.206
Br4	1.582	-0.913	-0.206
Br5	-1.582	-0.913	-0.206
H6	0.000	-1.019	2.339
H7	0.882	0.510	2.339
H8	-0.882	0.510	2.339

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5198	1.9425	1.9425	1.9425	2.1408	2.1408	2.1408
C2	1.5198		2.8450	2.8450	2.8450	1.0817	1.0817	1.0817
Br3	1.9425	2.8450		3.1634	3.1634	3.8170	2.9977	2.9977
Br4	1.9425	2.8450	3.1634		3.1634	2.9977	2.9977	3.8170
Br5	1.9425	2.8450	3.1634	3.1634		2.9977	3.8170	2.9977
H6	2.1408	1.0817	3.8170	2.9977	2.9977		1.7650	1.7650
H7	2.1408	1.0817	2.9977	2.9977	3.8170	1.7650		1.7650
H8	2.1408	1.0817	2.9977	3.8170	2.9977	1.7650	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.603	C1	C2	H7	109.603
C1	C2	H8	109.603	C2	C1	Br3	109.912
C2	C1	Br4	109.912	C2	C1	Br5	109.912
Br3	C1	Br4	109.027	Br3	C1	Br5	109.027
Br4	C1	Br5	109.027	H6	C2	H7	109.339
H6	C2	H8	109.339	H7	C2	H8	109.339

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

using model chemistry: HF/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	-0.074
2	C	-0.452
3	Br	-0.035
4	Br	-0.035
5	Br	-0.035
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	440.468
(<r²>)^1/2	20.987

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

using model chemistry: HF/6-31G*

States and conformations

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