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	hartrees
Energy at 0K	-7799.126417
Energy at 298.15K	-7799.137988
HF Energy	-7799.126417
Nuclear repulsion energy	966.278720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2959	3.06
2	A₁	1374	1360	12.20
3	A₁	1037	1026	12.87
4	A₁	398	394	5.99
5	A₁	209	206	0.00
6	A₂	322	319	0.00
7	E	3075	3043	3.89
7	E	3075	3043	3.89
8	E	1441	1426	3.39
8	E	1441	1426	3.39
9	E	1059	1048	59.12
9	E	1059	1048	59.13
10	E	573	567	117.72
10	E	573	567	117.74
11	E	271	268	3.65
11	E	271	268	3.65
12	E	143	142	0.02
12	E	143	142	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.976
Br3	0.000	1.860	-0.206
Br4	1.611	-0.930	-0.206
Br5	-1.611	-0.930	-0.206
H6	0.000	-1.034	2.349
H7	0.895	0.517	2.349
H8	-0.895	0.517	2.349

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5155	1.9761	1.9761	1.9761	2.1530	2.1530	2.1530
C2	1.5155		2.8677	2.8677	2.8677	1.0991	1.0991	1.0991
Br3	1.9761	2.8677		3.2218	3.2218	3.8608	3.0227	3.0227
Br4	1.9761	2.8677	3.2218		3.2218	3.0227	3.0227	3.8608
Br5	1.9761	2.8677	3.2218	3.2218		3.0227	3.8608	3.0227
H6	2.1530	1.0991	3.8608	3.0227	3.0227		1.7907	1.7907
H7	2.1530	1.0991	3.0227	3.0227	3.8608	1.7907		1.7907
H8	2.1530	1.0991	3.0227	3.8608	3.0227	1.7907	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.840	C1	C2	H7	109.840
C1	C2	H8	109.840	C2	C1	Br3	109.728
C2	C1	Br4	109.728	C2	C1	Br5	109.728
Br3	C1	Br4	109.213	Br3	C1	Br5	109.213
Br4	C1	Br5	109.213	H6	C2	H7	109.099
H6	C2	H8	109.099	H7	C2	H8	109.099

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

using model chemistry: PBEPBE/6-311G*

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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Number	Element	Mulliken
1	C	-0.431
2	C	-0.589
3	Br	0.081
4	Br	0.081
5	Br	0.081
6	H	0.259
7	H	0.259
8	H	0.259

<r²>	453.764
(<r²>)^1/2	21.302

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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