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	hartrees
Energy at 0K	-7792.318530
Energy at 298.15K	-7792.330142
HF Energy	-7792.318530
Nuclear repulsion energy	982.729319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2958	2.22
2	A₁	1350	1336	8.68
3	A₁	1038	1027	8.98
4	A₁	408	404	4.90
5	A₁	218	216	0.05
6	A₂	299	296	0.00
7	E	3084	3052	2.37
7	E	3084	3052	2.36
8	E	1418	1404	2.87
8	E	1418	1404	2.87
9	E	1044	1033	43.83
9	E	1044	1033	43.81
10	E	597	591	85.92
10	E	597	591	85.96
11	E	272	269	1.95
11	E	272	269	1.95
12	E	148	147	0.01
12	E	148	147	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.453
C2	0.000	0.000	1.972
Br3	0.000	1.824	-0.205
Br4	1.580	-0.912	-0.205
Br5	-1.580	-0.912	-0.205
H6	0.000	-1.037	2.341
H7	0.898	0.518	2.341
H8	-0.898	0.518	2.341

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5197	1.9395	1.9395	1.9395	2.1540	2.1540	2.1540
C2	1.5197		2.8410	2.8410	2.8410	1.1004	1.1004	1.1004
Br3	1.9395	2.8410		3.1599	3.1599	3.8302	2.9991	2.9991
Br4	1.9395	2.8410	3.1599		3.1599	2.9991	2.9991	3.8302
Br5	1.9395	2.8410	3.1599	3.1599		2.9991	3.8302	2.9991
H6	2.1540	1.1004	3.8302	2.9991	2.9991		1.7960	1.7960
H7	2.1540	1.1004	2.9991	2.9991	3.8302	1.7960		1.7960
H8	2.1540	1.1004	2.9991	3.8302	2.9991	1.7960	1.7960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.557	C1	C2	H7	109.557
C1	C2	H8	109.557	C2	C1	Br3	109.838
C2	C1	Br4	109.838	C2	C1	Br5	109.838
Br3	C1	Br4	109.102	Br3	C1	Br5	109.102
Br4	C1	Br5	109.102	H6	C2	H7	109.386
H6	C2	H8	109.386	H7	C2	H8	109.386

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.361
2	C	-0.384
3	Br	0.082
4	Br	0.082
5	Br	0.082
6	H	0.167
7	H	0.167
8	H	0.167

<r²>	439.012
(<r²>)^1/2	20.953

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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