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	hartrees
Energy at 0K	-7795.336497
Energy at 298.15K	-7795.348348
HF Energy	-7794.620424
Nuclear repulsion energy	972.750113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2953	4.47
2	A₁	1415	1354	3.42
3	A₁	1099	1051	5.43
4	A₁	423	405	4.31
5	A₁	224	214	0.05
6	A₂	329	315	0.00
7	E	3190	3052	3.19
7	E	3190	3052	3.19
8	E	1481	1417	3.15
8	E	1481	1417	3.15
9	E	1100	1053	41.68
9	E	1100	1053	41.68
10	E	673	644	60.48
10	E	673	644	60.49
11	E	285	273	0.95
11	E	285	273	0.95
12	E	156	149	0.03
12	E	156	149	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.451
C2	0.000	0.000	1.978
Br3	0.000	1.846	-0.206
Br4	1.599	-0.923	-0.206
Br5	-1.599	-0.923	-0.206
H6	0.000	-1.039	2.345
H7	0.900	0.520	2.345
H8	-0.900	0.520	2.345

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5267	1.9593	1.9593	1.9593	2.1602	2.1602	2.1602
C2	1.5267		2.8595	2.8595	2.8595	1.1023	1.1023	1.1023
Br3	1.9593	2.8595		3.1971	3.1971	3.8512	3.0126	3.0126
Br4	1.9593	2.8595	3.1971		3.1971	3.0126	3.0126	3.8512
Br5	1.9593	2.8595	3.1971	3.1971		3.0126	3.8512	3.0126
H6	2.1602	1.1023	3.8512	3.0126	3.0126		1.8004	1.8004
H7	2.1602	1.1023	3.0126	3.0126	3.8512	1.8004		1.8004
H8	2.1602	1.1023	3.0126	3.8512	3.0126	1.8004	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.445	C1	C2	H7	109.445
C1	C2	H8	109.445	C2	C1	Br3	109.600
C2	C1	Br4	109.600	C2	C1	Br5	109.600
Br3	C1	Br4	109.342	Br3	C1	Br5	109.342
Br4	C1	Br5	109.342	H6	C2	H7	109.498
H6	C2	H8	109.498	H7	C2	H8	109.498

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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