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	hartrees
Energy at 0K	-7758.472861
Energy at 298.15K	-7758.484652
HF Energy	-7757.846807
Nuclear repulsion energy	972.629219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2933	2.52
2	A₁	1485	1427	10.29
3	A₁	1029	989	2.92
4	A₁	418	402	4.64
5	A₁	217	209	0.15
6	A₂	317	305	0.00
7	E	3133	3011	2.85
7	E	3133	3011	2.85
8	E	1557	1497	4.49
8	E	1557	1497	4.49
9	E	1161	1116	40.82
9	E	1161	1116	40.82
10	E	683	657	55.49
10	E	683	657	55.49
11	E	278	267	0.70
11	E	278	267	0.70
12	E	151	145	0.10
12	E	151	145	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.462
C2	0.000	0.000	2.000
Br3	0.000	1.843	-0.208
Br4	1.596	-0.921	-0.208
Br5	-1.596	-0.921	-0.208
H6	0.000	-1.036	2.360
H7	0.897	0.518	2.360
H8	-0.897	0.518	2.360

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5386	1.9609	1.9609	1.9609	2.1625	2.1625	2.1625
C2	1.5386		2.8765	2.8765	2.8765	1.0967	1.0967	1.0967
Br3	1.9609	2.8765		3.1921	3.1921	3.8580	3.0258	3.0258
Br4	1.9609	2.8765	3.1921		3.1921	3.0258	3.0258	3.8580
Br5	1.9609	2.8765	3.1921	3.1921		3.0258	3.8580	3.0258
H6	2.1625	1.0967	3.8580	3.0258	3.0258		1.7945	1.7945
H7	2.1625	1.0967	3.0258	3.0258	3.8580	1.7945		1.7945
H8	2.1625	1.0967	3.0258	3.8580	3.0258	1.7945	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.139	C1	C2	H7	109.139
C1	C2	H8	109.139	C2	C1	Br3	109.978
C2	C1	Br4	109.978	C2	C1	Br5	109.978
Br3	C1	Br4	108.960	Br3	C1	Br5	108.960
Br4	C1	Br5	108.960	H6	C2	H7	109.801
H6	C2	H8	109.801	H7	C2	H8	109.801

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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