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	hartrees
Energy at 0K	-7794.102000
Energy at 298.15K	-7794.113811
HF Energy	-7794.102000
Nuclear repulsion energy	992.201790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2936	2.48
2	A₁	1408	1344	9.06
3	A₁	1081	1032	5.64
4	A₁	429	409	4.48
5	A₁	229	219	0.08
6	A₂	312	298	0.00
7	E	3174	3030	2.10
7	E	3174	3030	2.10
8	E	1473	1406	3.56
8	E	1473	1406	3.56
9	E	1089	1040	43.91
9	E	1089	1040	43.87
10	E	658	628	72.30
10	E	657	628	72.23
11	E	283	270	1.33
11	E	283	270	1.33
12	E	156	149	0.04
12	E	156	149	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.446
C2	0.000	0.000	1.959
Br3	0.000	1.806	-0.204
Br4	1.564	-0.903	-0.204
Br5	-1.564	-0.903	-0.204
H6	0.000	-1.028	2.324
H7	0.891	0.514	2.324
H8	-0.891	0.514	2.324

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5128	1.9196	1.9196	1.9196	2.1414	2.1414	2.1414
C2	1.5128		2.8175	2.8175	2.8175	1.0914	1.0914	1.0914
Br3	1.9196	2.8175		3.1288	3.1288	3.7981	2.9753	2.9753
Br4	1.9196	2.8175	3.1288		3.1288	2.9753	2.9753	3.7981
Br5	1.9196	2.8175	3.1288	3.1288		2.9753	3.7981	2.9753
H6	2.1414	1.0914	3.7981	2.9753	2.9753		1.7812	1.7812
H7	2.1414	1.0914	2.9753	2.9753	3.7981	1.7812		1.7812
H8	2.1414	1.0914	2.9753	3.7981	2.9753	1.7812	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.565	C1	C2	H7	109.565
C1	C2	H8	109.565	C2	C1	Br3	109.775
C2	C1	Br4	109.775	C2	C1	Br5	109.775
Br3	C1	Br4	109.165	Br3	C1	Br5	109.165
Br4	C1	Br5	109.165	H6	C2	H7	109.377
H6	C2	H8	109.377	H7	C2	H8	109.377

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

using model chemistry: mPW1PW91/6-31G(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	-0.415
2	C	-0.415
3	Br	0.093
4	Br	0.093
5	Br	0.093
6	H	0.184
7	H	0.184
8	H	0.184

<r²>	431.353
(<r²>)^1/2	20.769

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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