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	hartrees
Energy at 0K	-7757.500032
Energy at 298.15K	-7757.511818
HF Energy	-7757.198211
Nuclear repulsion energy	951.399499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2961	3.25
2	A₁	1511	1443	9.82
3	A₁	1054	1006	6.26
4	A₁	396	378	4.77
5	A₁	213	203	0.03
6	A₂	326	312	0.00
7	E	3187	3042	3.06
7	E	3187	3042	3.06
8	E	1576	1505	3.75
8	E	1576	1505	3.75
9	E	1168	1115	48.88
9	E	1168	1115	48.88
10	E	659	629	60.84
10	E	659	629	60.84
11	E	287	274	0.73
11	E	287	274	0.73
12	E	149	142	0.06
12	E	149	142	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.455
C2	0.000	0.000	1.981
Br3	0.000	1.894	-0.206
Br4	1.641	-0.947	-0.206
Br5	-1.641	-0.947	-0.206
H6	0.000	-1.029	2.349
H7	0.892	0.515	2.349
H8	-0.892	0.515	2.349

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5258	2.0067	2.0067	2.0067	2.1557	2.1557	2.1557
C2	1.5258		2.8938	2.8938	2.8938	1.0933	1.0933	1.0933
Br3	2.0067	2.8938		3.2813	3.2813	3.8834	3.0381	3.0381
Br4	2.0067	2.8938	3.2813		3.2813	3.0381	3.0381	3.8834
Br5	2.0067	2.8938	3.2813	3.2813		3.0381	3.8834	3.0381
H6	2.1557	1.0933	3.8834	3.0381	3.0381		1.7831	1.7831
H7	2.1557	1.0933	3.0381	3.0381	3.8834	1.7831		1.7831
H8	2.1557	1.0933	3.0381	3.8834	3.0381	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.680	C1	C2	H7	109.680
C1	C2	H8	109.680	C2	C1	Br3	109.252
C2	C1	Br4	109.252	C2	C1	Br5	109.252
Br3	C1	Br4	109.689	Br3	C1	Br5	109.689
Br4	C1	Br5	109.689	H6	C2	H7	109.262
H6	C2	H8	109.262	H7	C2	H8	109.262

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

using model chemistry: MP2/3-21G

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

using model chemistry: MP2/3-21G

States and conformations

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