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	hartrees
Energy at 0K	-7792.106067
Energy at 298.15K	-7792.117940
HF Energy	-7792.106067
Nuclear repulsion energy	985.176520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2942	2.09
2	A₁	1420	1356	13.20
3	A₁	1092	1044	6.17
4	A₁	428	409	4.85
5	A₁	226	216	0.04
6	A₂	362	345	0.00
7	E	3180	3038	1.17
7	E	3180	3038	1.17
8	E	1486	1420	5.00
8	E	1486	1420	4.99
9	E	1099	1050	51.63
9	E	1099	1050	51.61
10	E	645	616	86.11
10	E	645	616	86.09
11	E	292	279	1.76
11	E	292	279	1.76
12	E	157	150	0.02
12	E	157	150	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.462
C2	0.000	0.000	1.970
Br3	0.000	1.819	-0.206
Br4	1.575	-0.910	-0.206
Br5	-1.575	-0.910	-0.206
H6	0.000	-1.030	2.336
H7	0.892	0.515	2.336
H8	-0.892	0.515	2.336

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5086	1.9377	1.9377	1.9377	2.1384	2.1384	2.1384
C2	1.5086		2.8363	2.8363	2.8363	1.0928	1.0928	1.0928
Br3	1.9377	2.8363		3.1508	3.1508	3.8179	2.9926	2.9926
Br4	1.9377	2.8363	3.1508		3.1508	2.9926	2.9926	3.8179
Br5	1.9377	2.8363	3.1508	3.1508		2.9926	3.8179	2.9926
H6	2.1384	1.0928	3.8179	2.9926	2.9926		1.7839	1.7839
H7	2.1384	1.0928	2.9926	2.9926	3.8179	1.7839		1.7839
H8	2.1384	1.0928	2.9926	3.8179	2.9926	1.7839	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.532	C1	C2	H7	109.532
C1	C2	H8	109.532	C2	C1	Br3	110.151
C2	C1	Br4	110.151	C2	C1	Br5	110.151
Br3	C1	Br4	108.783	Br3	C1	Br5	108.783
Br4	C1	Br5	108.783	H6	C2	H7	109.410
H6	C2	H8	109.410	H7	C2	H8	109.410

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.404
2	C	-0.359
3	Br	0.043
4	Br	0.043
5	Br	0.043
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	437.635
(<r²>)^1/2	20.920

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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