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	hartrees
Energy at 0K	-7801.042954
Energy at 298.15K	-7801.054699
HF Energy	-7801.042954
Nuclear repulsion energy	977.621833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3076	2935	1.98
2	A₁	1421	1356	8.23
3	A₁	1076	1026	8.91
4	A₁	416	397	5.15
5	A₁	218	208	0.02
6	A₂	320	305	0.00
7	E	3167	3021	1.73
7	E	3167	3021	1.73
8	E	1478	1410	3.40
8	E	1478	1410	3.40
9	E	1096	1046	57.44
9	E	1096	1046	57.41
10	E	628	599	93.60
10	E	628	599	93.66
11	E	280	267	2.20
11	E	280	267	2.20
12	E	149	143	0.00
12	E	149	143	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.963
Br3	0.000	1.837	-0.205
Br4	1.591	-0.919	-0.205
Br5	-1.591	-0.919	-0.205
H6	0.000	-1.025	2.331
H7	0.888	0.513	2.331
H8	-0.888	0.513	2.331

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5069	1.9525	1.9525	1.9525	2.1366	2.1366	2.1366
C2	1.5069		2.8418	2.8418	2.8418	1.0892	1.0892	1.0892
Br3	1.9525	2.8418		3.1819	3.1819	3.8241	2.9955	2.9955
Br4	1.9525	2.8418	3.1819		3.1819	2.9955	2.9955	3.8241
Br5	1.9525	2.8418	3.1819	3.1819		2.9955	3.8241	2.9955
H6	2.1366	1.0892	3.8241	2.9955	2.9955		1.7759	1.7759
H7	2.1366	1.0892	2.9955	2.9955	3.8241	1.7759		1.7759
H8	2.1366	1.0892	2.9955	3.8241	2.9955	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.724	C1	C2	H7	109.724
C1	C2	H8	109.724	C2	C1	Br3	109.799
C2	C1	Br4	109.799	C2	C1	Br5	109.799
Br3	C1	Br4	109.141	Br3	C1	Br5	109.141
Br4	C1	Br5	109.141	H6	C2	H7	109.218
H6	C2	H8	109.218	H7	C2	H8	109.218

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

using model chemistry: mPW1PW91/TZVP

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	-0.040
2	C	-0.353
3	Br	-0.025
4	Br	-0.025
5	Br	-0.025
6	H	0.156
7	H	0.156
8	H	0.156

<r²>	443.923
(<r²>)^1/2	21.069

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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