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	hartrees
Energy at 0K	-7758.468038
Energy at 298.15K	-7758.479852
HF Energy	-7757.846949
Nuclear repulsion energy	973.620987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2930	2.21
2	A₁	1490	1425	11.11
3	A₁	1037	991	3.03
4	A₁	422	403	4.63
5	A₁	219	209	0.15
6	A₂	318	304	0.00
7	E	3145	3008	2.66
7	E	3145	3008	2.66
8	E	1561	1493	4.72
8	E	1561	1493	4.72
9	E	1165	1114	40.28
9	E	1165	1114	40.29
10	E	690	660	52.45
10	E	690	660	52.45
11	E	280	267	0.70
11	E	280	267	0.70
12	E	152	145	0.10
12	E	152	145	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.998
Br3	0.000	1.841	-0.208
Br4	1.594	-0.921	-0.208
Br5	-1.594	-0.921	-0.208
H6	0.000	-1.035	2.358
H7	0.897	0.518	2.358
H8	-0.897	0.518	2.358

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5373	1.9589	1.9589	1.9589	2.1612	2.1612	2.1612
C2	1.5373		2.8736	2.8736	2.8736	1.0962	1.0962	1.0962
Br3	1.9589	2.8736		3.1888	3.1888	3.8547	3.0232	3.0232
Br4	1.9589	2.8736	3.1888		3.1888	3.0232	3.0232	3.8547
Br5	1.9589	2.8736	3.1888	3.1888		3.0232	3.8547	3.0232
H6	2.1612	1.0962	3.8547	3.0232	3.0232		1.7935	1.7935
H7	2.1612	1.0962	3.0232	3.0232	3.8547	1.7935		1.7935
H8	2.1612	1.0962	3.0232	3.8547	3.0232	1.7935	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.156	C1	C2	H7	109.156
C1	C2	H8	109.156	C2	C1	Br3	109.973
C2	C1	Br4	109.973	C2	C1	Br5	109.973
Br3	C1	Br4	108.964	Br3	C1	Br5	108.964
Br4	C1	Br5	108.964	H6	C2	H7	109.784
H6	C2	H8	109.784	H7	C2	H8	109.784

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

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

States and conformations

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