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	hartrees
Energy at 0K	-7787.045665
Energy at 298.15K	-7787.057383
HF Energy	-7786.711313
Nuclear repulsion energy	955.512451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2926	5.84
2	A₁	1501	1440	10.24
3	A₁	1101	1057	5.20
4	A₁	397	381	5.66
5	A₁	212	203	0.06
6	A₂	319	306	0.00
7	E	3136	3009	5.68
7	E	3136	3009	5.68
8	E	1534	1472	5.58
8	E	1534	1472	5.57
9	E	1156	1109	42.50
9	E	1156	1109	42.50
10	E	633	607	55.88
10	E	633	607	55.88
11	E	281	269	0.70
11	E	281	269	0.70
12	E	147	141	0.11
12	E	147	141	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.469
C2	0.000	0.000	1.992
Br3	0.000	1.882	-0.208
Br4	1.630	-0.941	-0.208
Br5	-1.630	-0.941	-0.208
H6	0.000	-1.034	2.368
H7	0.895	0.517	2.368
H8	-0.895	0.517	2.368

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5231	2.0004	2.0004	2.0004	2.1616	2.1616	2.1616
C2	1.5231		2.8958	2.8958	2.8958	1.0996	1.0996	1.0996
Br3	2.0004	2.8958		3.2600	3.2600	3.8907	3.0499	3.0499
Br4	2.0004	2.8958	3.2600		3.2600	3.0499	3.0499	3.8907
Br5	2.0004	2.8958	3.2600	3.2600		3.0499	3.8907	3.0499
H6	2.1616	1.0996	3.8907	3.0499	3.0499		1.7901	1.7901
H7	2.1616	1.0996	3.0499	3.0499	3.8907	1.7901		1.7901
H8	2.1616	1.0996	3.0499	3.8907	3.0499	1.7901	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.964	C1	C2	H7	109.964
C1	C2	H8	109.964	C2	C1	Br3	109.802
C2	C1	Br4	109.802	C2	C1	Br5	109.802
Br3	C1	Br4	109.138	Br3	C1	Br5	109.138
Br4	C1	Br5	109.138	H6	C2	H7	108.974
H6	C2	H8	108.974	H7	C2	H8	108.974

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

using model chemistry: CCD/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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All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

using model chemistry: CCD/6-31G

States and conformations

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