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	hartrees
Energy at 0K	-7792.686182
Energy at 298.15K	-7792.697654
HF Energy	-7792.686182
Nuclear repulsion energy	944.756905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2975	3.13
2	A₁	1432	1421	9.91
3	A₁	1043	1035	20.86
4	A₁	381	378	10.09
5	A₁	199	197	0.03
6	A₂	303	301	0.00
7	E	3083	3060	4.64
7	E	3083	3060	4.65
8	E	1483	1472	4.01
8	E	1483	1472	4.01
9	E	1098	1089	66.11
9	E	1098	1089	66.11
10	E	555	551	135.77
10	E	555	551	135.81
11	E	268	266	3.25
11	E	268	266	3.25
12	E	135	134	0.01
12	E	135	134	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.486
C2	0.000	0.000	2.005
Br3	0.000	1.905	-0.210
Br4	1.650	-0.952	-0.210
Br5	-1.650	-0.952	-0.210
H6	0.000	-1.035	2.381
H7	0.896	0.517	2.381
H8	-0.896	0.517	2.381

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5188	2.0283	2.0283	2.0283	2.1584	2.1584	2.1584
C2	1.5188		2.9218	2.9218	2.9218	1.1008	1.1008	1.1008
Br3	2.0283	2.9218		3.2992	3.2992	3.9185	3.0727	3.0727
Br4	2.0283	2.9218	3.2992		3.2992	3.0727	3.0727	3.9185
Br5	2.0283	2.9218	3.2992	3.2992		3.0727	3.9185	3.0727
H6	2.1584	1.1008	3.9185	3.0727	3.0727		1.7923	1.7923
H7	2.1584	1.1008	3.0727	3.0727	3.9185	1.7923		1.7923
H8	2.1584	1.1008	3.0727	3.9185	3.0727	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.942	C1	C2	H7	109.942
C1	C2	H8	109.942	C2	C1	Br3	110.092
C2	C1	Br4	110.092	C2	C1	Br5	110.092
Br3	C1	Br4	108.844	Br3	C1	Br5	108.844
Br4	C1	Br5	108.844	H6	C2	H7	108.996
H6	C2	H8	108.996	H7	C2	H8	108.996

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

using model chemistry: BLYP/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	-0.597
2	C	-0.291
3	Br	0.121
4	Br	0.121
5	Br	0.121
6	H	0.175
7	H	0.175
8	H	0.175

<r²>	472.956
(<r²>)^1/2	21.748

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

using model chemistry: BLYP/6-31G

States and conformations

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