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	hartrees
Energy at 0K	-7784.310199
Energy at 298.15K	-7784.321862
HF Energy	-7784.310199
Nuclear repulsion energy	987.425633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2947	0.31
2	A₁	1366	1341	25.19
3	A₁	1097	1077	10.03
4	A₁	418	410	6.67
5	A₁	220	216	0.10
6	A₂	310	304	0.00
7	E	3099	3041	0.42
7	E	3099	3041	0.42
8	E	1428	1402	5.60
8	E	1428	1402	5.60
9	E	1051	1032	55.54
9	E	1051	1032	55.52
10	E	610	599	95.86
10	E	610	599	95.82
11	E	277	271	2.03
11	E	277	271	2.03
12	E	152	150	0.02
12	E	152	150	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.459
C2	0.000	0.000	1.953
Br3	0.000	1.816	-0.204
Br4	1.573	-0.908	-0.204
Br5	-1.573	-0.908	-0.204
H6	0.000	-1.038	2.326
H7	0.899	0.519	2.326
H8	-0.899	0.519	2.326

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.4945	1.9334	1.9334	1.9334	2.1360	2.1360	2.1360
C2	1.4945		2.8203	2.8203	2.8203	1.1026	1.1026	1.1026
Br3	1.9334	2.8203		3.1457	3.1457	3.8140	2.9820	2.9820
Br4	1.9334	2.8203	3.1457		3.1457	2.9820	2.9820	3.8140
Br5	1.9334	2.8203	3.1457	3.1457		2.9820	3.8140	2.9820
H6	2.1360	1.1026	3.8140	2.9820	2.9820		1.7976	1.7976
H7	2.1360	1.1026	2.9820	2.9820	3.8140	1.7976		1.7976
H8	2.1360	1.1026	2.9820	3.8140	2.9820	1.7976	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.739	C1	C2	H7	109.739
C1	C2	H8	109.739	C2	C1	Br3	110.060
C2	C1	Br4	110.060	C2	C1	Br5	110.060
Br3	C1	Br4	108.876	Br3	C1	Br5	108.876
Br4	C1	Br5	108.876	H6	C2	H7	109.203
H6	C2	H8	109.203	H7	C2	H8	109.202

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

using model chemistry: LSDA/6-31G*

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	-0.077
2	C	-0.524
3	Br	-0.021
4	Br	-0.021
5	Br	-0.021
6	H	0.221
7	H	0.221
8	H	0.221

<r²>	435.051
(<r²>)^1/2	20.858

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

using model chemistry: LSDA/6-31G*

States and conformations

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