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	hartrees
Energy at 0K	-7801.386484
Energy at 298.15K	-7801.398220
HF Energy	-7801.386484
Nuclear repulsion energy	979.564372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2954	3.69
2	A₁	1425	1366	10.35
3	A₁	1082	1038	7.52
4	A₁	415	398	5.62
5	A₁	218	209	0.03
6	A₂	328	314	0.00
7	E	3172	3041	3.84
7	E	3172	3041	3.85
8	E	1490	1429	3.56
8	E	1490	1429	3.55
9	E	1099	1053	57.95
9	E	1099	1053	57.76
10	E	632	606	98.27
10	E	632	606	97.95
11	E	277	266	1.82
11	E	277	266	1.82
12	E	149	143	0.00
12	E	149	143	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.450
C2	0.000	0.000	1.957
Br3	0.000	1.834	-0.204
Br4	1.588	-0.917	-0.204
Br5	-1.588	-0.917	-0.204
H6	0.000	-1.024	2.326
H7	0.887	0.512	2.326
H8	-0.887	0.512	2.326

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5069	1.9471	1.9471	1.9471	2.1369	2.1369	2.1369
C2	1.5069		2.8345	2.8345	2.8345	1.0887	1.0887	1.0887
Br3	1.9471	2.8345		3.1763	3.1763	3.8170	2.9890	2.9890
Br4	1.9471	2.8345	3.1763		3.1763	2.9890	2.9890	3.8170
Br5	1.9471	2.8345	3.1763	3.1763		2.9890	3.8170	2.9890
H6	2.1369	1.0887	3.8170	2.9890	2.9890		1.7743	1.7743
H7	2.1369	1.0887	2.9890	2.9890	3.8170	1.7743		1.7743
H8	2.1369	1.0887	2.9890	3.8170	2.9890	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.783	C1	C2	H7	109.783
C1	C2	H8	109.783	C2	C1	Br3	109.640
C2	C1	Br4	109.640	C2	C1	Br5	109.640
Br3	C1	Br4	109.302	Br3	C1	Br5	109.302
Br4	C1	Br5	109.302	H6	C2	H7	109.158
H6	C2	H8	109.158	H7	C2	H8	109.158

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

using model chemistry: B1B95/6-311G*

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	-0.444
2	C	-0.602
3	Br	0.084
4	Br	0.084
5	Br	0.084
6	H	0.264
7	H	0.264
8	H	0.264

	x	y	z
x	11.509	0.000	0.000
y	0.000	11.512	0.001
z	0.000	0.001	8.688

<r²>	442.398
(<r²>)^1/2	21.033

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

using model chemistry: B1B95/6-311G*

States and conformations

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