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	hartrees
Energy at 0K	-7793.106499
Energy at 298.15K	-7793.117981
HF Energy	-7793.106499
Nuclear repulsion energy	958.492578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2970	3.08
2	A₁	1397	1386	4.70
3	A₁	1017	1009	12.15
4	A₁	392	389	6.68
5	A₁	206	204	0.01
6	A₂	298	296	0.00
7	E	3072	3047	4.00
7	E	3072	3047	4.00
8	E	1468	1456	2.54
8	E	1468	1456	2.54
9	E	1069	1060	51.36
9	E	1069	1060	51.34
10	E	555	550	110.89
10	E	555	550	110.85
11	E	267	265	3.73
11	E	267	265	3.73
12	E	144	143	0.01
12	E	144	143	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.468
C2	0.000	0.000	2.002
Br3	0.000	1.884	-0.209
Br4	1.632	-0.942	-0.209
Br5	-1.632	-0.942	-0.209
H6	0.000	-1.035	2.375
H7	0.896	0.517	2.375
H8	-0.896	0.517	2.375

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5342	2.0019	2.0019	2.0019	2.1698	2.1698	2.1698
C2	1.5342		2.9048	2.9048	2.9048	1.1000	1.1000	1.1000
Br3	2.0019	2.9048		3.2634	3.2634	3.8983	3.0573	3.0573
Br4	2.0019	2.9048	3.2634		3.2634	3.0573	3.0573	3.8983
Br5	2.0019	2.9048	3.2634	3.2634		3.0573	3.8983	3.0573
H6	2.1698	1.1000	3.8983	3.0573	3.0573		1.7925	1.7925
H7	2.1698	1.1000	3.0573	3.0573	3.8983	1.7925		1.7925
H8	2.1698	1.1000	3.0573	3.8983	3.0573	1.7925	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.814	C1	C2	H7	109.814
C1	C2	H8	109.814	C2	C1	Br3	109.755
C2	C1	Br4	109.755	C2	C1	Br5	109.755
Br3	C1	Br4	109.186	Br3	C1	Br5	109.186
Br4	C1	Br5	109.186	H6	C2	H7	109.126
H6	C2	H8	109.126	H7	C2	H8	109.126

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	-0.026
2	C	-0.393
3	Br	-0.038
4	Br	-0.038
5	Br	-0.038
6	H	0.177
7	H	0.177
8	H	0.177

<r²>	459.594
(<r²>)^1/2	21.438

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)