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	hartrees
Energy at 0K	-7800.430837
Energy at 298.15K	-7800.442305
HF Energy	-7800.430837
Nuclear repulsion energy	953.556938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2965	2.66
2	A₁	1377	1372	6.51
3	A₁	1000	996	14.45
4	A₁	386	384	6.10
5	A₁	200	200	0.00
6	A₂	306	305	0.00
7	E	3051	3039	3.92
7	E	3051	3039	3.93
8	E	1440	1434	2.69
8	E	1440	1434	2.69
9	E	1057	1053	57.21
9	E	1057	1053	57.19
10	E	541	538	124.43
10	E	540	538	124.43
11	E	266	265	5.38
11	E	266	265	5.38
12	E	139	139	0.08
12	E	139	139	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.474
C2	0.000	0.000	1.999
Br3	0.000	1.886	-0.209
Br4	1.633	-0.943	-0.209
Br5	-1.633	-0.943	-0.209
H6	0.000	-1.033	2.369
H7	0.894	0.516	2.369
H8	-0.894	0.516	2.369

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5242	2.0058	2.0058	2.0058	2.1583	2.1583	2.1583
C2	1.5242		2.9034	2.9034	2.9034	1.0974	1.0974	1.0974
Br3	2.0058	2.9034		3.2663	3.2663	3.8945	3.0535	3.0535
Br4	2.0058	2.9034	3.2663		3.2663	3.0535	3.0535	3.8945
Br5	2.0058	2.9034	3.2663	3.2663		3.0535	3.8945	3.0535
H6	2.1583	1.0974	3.8945	3.0535	3.0535		1.7889	1.7889
H7	2.1583	1.0974	3.0535	3.0535	3.8945	1.7889		1.7889
H8	2.1583	1.0974	3.0535	3.8945	3.0535	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.754	C1	C2	H7	109.754
C1	C2	H8	109.754	C2	C1	Br3	109.918
C2	C1	Br4	109.918	C2	C1	Br5	109.918
Br3	C1	Br4	109.021	Br3	C1	Br5	109.021
Br4	C1	Br5	109.021	H6	C2	H7	109.187
H6	C2	H8	109.187	H7	C2	H8	109.187

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

using model chemistry: BLYP/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	-0.402
2	C	-0.203
3	Br	0.056
4	Br	0.056
5	Br	0.056
6	H	0.146
7	H	0.146
8	H	0.146

<r²>	465.125
(<r²>)^1/2	21.567

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

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

States and conformations

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