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	hartrees
Energy at 0K	-7801.501507
Energy at 298.15K	-7801.513218
HF Energy	-7801.501507
Nuclear repulsion energy	979.991157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2948	2.27
2	A₁	1415	1354	8.04
3	A₁	1079	1032	8.46
4	A₁	413	395	5.27
5	A₁	216	207	0.04
6	A₂	313	300	0.00
7	E	3172	3035	1.97
7	E	3172	3035	1.98
8	E	1473	1410	3.28
8	E	1473	1410	3.28
9	E	1091	1044	56.22
9	E	1091	1044	56.02
10	E	629	601	92.40
10	E	628	601	92.06
11	E	275	263	1.75
11	E	275	263	1.75
12	E	147	141	0.01
12	E	147	141	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
C2	0.000	0.000	1.959
Br3	0.000	1.833	-0.204
Br4	1.587	-0.916	-0.204
Br5	-1.587	-0.916	-0.204
H6	0.000	-1.024	2.325
H7	0.887	0.512	2.325
H8	-0.887	0.512	2.325

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5041	1.9475	1.9475	1.9475	2.1320	2.1320	2.1320
C2	1.5041		2.8349	2.8349	2.8349	1.0874	1.0874	1.0874
Br3	1.9475	2.8349		3.1742	3.1742	3.8152	2.9876	2.9876
Br4	1.9475	2.8349	3.1742		3.1742	2.9876	2.9876	3.8152
Br5	1.9475	2.8349	3.1742	3.1742		2.9876	3.8152	2.9876
H6	2.1320	1.0874	3.8152	2.9876	2.9876		1.7736	1.7736
H7	2.1320	1.0874	2.9876	2.9876	3.8152	1.7736		1.7736
H8	2.1320	1.0874	2.9876	3.8152	2.9876	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.664	C1	C2	H7	109.664
C1	C2	H8	109.664	C2	C1	Br3	109.773
C2	C1	Br4	109.773	C2	C1	Br5	109.773
Br3	C1	Br4	109.167	Br3	C1	Br5	109.167
Br4	C1	Br5	109.168	H6	C2	H7	109.277
H6	C2	H8	109.277	H7	C2	H8	109.277

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

using model chemistry: B1B95/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	-0.074
2	C	-0.364
3	Br	-0.014
4	Br	-0.014
5	Br	-0.014
6	H	0.160
7	H	0.160
8	H	0.160

<r²>	441.943
(<r²>)^1/2	21.022

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

using model chemistry: B1B95/TZVP

States and conformations

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