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	hartrees
Energy at 0K	-7786.713064
Energy at 298.15K	-7786.725041
HF Energy	-7786.713064
Nuclear repulsion energy	969.077851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	2912	6.22
2	A₁	1605	1449	9.58
3	A₁	1154	1042	3.05
4	A₁	429	388	8.51
5	A₁	231	208	0.09
6	A₂	337	305	0.00
7	E	3316	2994	2.79
7	E	3316	2994	2.79
8	E	1637	1478	5.99
8	E	1637	1478	5.99
9	E	1240	1120	66.53
9	E	1240	1120	66.53
10	E	691	624	92.70
10	E	691	624	92.70
11	E	302	272	1.01
11	E	302	272	1.01
12	E	159	144	0.19
12	E	159	144	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.975
Br3	0.000	1.854	-0.206
Br4	1.606	-0.927	-0.206
Br5	-1.606	-0.927	-0.206
H6	0.000	-1.015	2.345
H7	0.879	0.508	2.345
H8	-0.879	0.508	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5100	1.9723	1.9723	1.9723	2.1365	2.1365	2.1365
C2	1.5100		2.8633	2.8633	2.8633	1.0806	1.0806	1.0806
Br3	1.9723	2.8633		3.2117	3.2117	3.8400	3.0162	3.0162
Br4	1.9723	2.8633	3.2117		3.2117	3.0162	3.0162	3.8400
Br5	1.9723	2.8633	3.2117	3.2117		3.0162	3.8400	3.0162
H6	2.1365	1.0806	3.8400	3.0162	3.0162		1.7587	1.7587
H7	2.1365	1.0806	3.0162	3.0162	3.8400	1.7587		1.7587
H8	2.1365	1.0806	3.0162	3.8400	3.0162	1.7587	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.012	C1	C2	H7	110.012
C1	C2	H8	110.012	C2	C1	Br3	109.916
C2	C1	Br4	109.916	C2	C1	Br5	109.916
Br3	C1	Br4	109.022	Br3	C1	Br5	109.022
Br4	C1	Br5	109.022	H6	C2	H7	108.925
H6	C2	H8	108.925	H7	C2	H8	108.925

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

using model chemistry: HF/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	-0.763
2	C	-0.368
3	Br	0.166
4	Br	0.166
5	Br	0.166
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	452.206
(<r²>)^1/2	21.265

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

using model chemistry: HF/6-31G

States and conformations

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