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	hartrees
Energy at 0K	-7800.463447
Energy at 298.15K	-7800.475114
HF Energy	-7800.463447
Nuclear repulsion energy	966.697042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2954	3.94
2	A₁	1431	1383	8.18
3	A₁	1047	1012	9.09
4	A₁	405	392	5.52
5	A₁	213	205	0.00
6	A₂	325	314	0.00
7	E	3136	3030	4.63
7	E	3136	3030	4.64
8	E	1495	1444	3.38
8	E	1495	1444	3.39
9	E	1102	1064	56.70
9	E	1102	1064	56.68
10	E	596	576	107.77
10	E	596	575	107.75
11	E	278	269	3.26
11	E	278	269	3.26
12	E	147	143	0.01
12	E	147	143	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.978
Br3	0.000	1.859	-0.206
Br4	1.610	-0.930	-0.206
Br5	-1.610	-0.930	-0.206
H6	0.000	-1.026	2.348
H7	0.888	0.513	2.348
H8	-0.888	0.513	2.348

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5165	1.9755	1.9755	1.9755	2.1481	2.1481	2.1481
C2	1.5165		2.8683	2.8683	2.8683	1.0909	1.0909	1.0909
Br3	1.9755	2.8683		3.2203	3.2203	3.8538	3.0215	3.0215
Br4	1.9755	2.8683	3.2203		3.2203	3.0215	3.0215	3.8538
Br5	1.9755	2.8683	3.2203	3.2203		3.0215	3.8538	3.0215
H6	2.1481	1.0909	3.8538	3.0215	3.0215		1.7769	1.7769
H7	2.1481	1.0909	3.0215	3.0215	3.8538	1.7769		1.7769
H8	2.1481	1.0909	3.0215	3.8538	3.0215	1.7769	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.874	C1	C2	H7	109.874
C1	C2	H8	109.874	C2	C1	Br3	109.752
C2	C1	Br4	109.752	C2	C1	Br5	109.752
Br3	C1	Br4	109.189	Br3	C1	Br5	109.189
Br4	C1	Br5	109.189	H6	C2	H7	109.066
H6	C2	H8	109.066	H7	C2	H8	109.066

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

using model chemistry: B3LYP/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	-0.372
2	C	-0.566
3	Br	0.064
4	Br	0.064
5	Br	0.064
6	H	0.249
7	H	0.249
8	H	0.249

<r²>	453.571
(<r²>)^1/2	21.297

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

using model chemistry: B3LYP/6-311G*

States and conformations

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