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	hartrees
Energy at 0K	-7791.389879
Energy at 298.15K	-7791.401461
HF Energy	-7791.389879
Nuclear repulsion energy	956.818700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2968	1.88
2	A₁	1426	1406	18.30
3	A₁	1079	1064	20.99
4	A₁	394	388	10.17
5	A₁	208	205	0.07
6	A₂	313	309	0.00
7	E	3107	3064	2.65
7	E	3107	3064	2.65
8	E	1473	1453	5.42
8	E	1473	1453	5.42
9	E	1096	1080	69.34
9	E	1096	1080	69.35
10	E	580	572	130.61
10	E	580	572	130.63
11	E	275	271	2.49
11	E	275	271	2.49
12	E	141	139	0.04
12	E	141	139	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.477
C2	0.000	0.000	1.987
Br3	0.000	1.879	-0.208
Br4	1.628	-0.940	-0.208
Br5	-1.628	-0.940	-0.208
H6	0.000	-1.036	2.362
H7	0.897	0.518	2.362
H8	-0.897	0.518	2.362

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5095	2.0005	2.0005	2.0005	2.1508	2.1508	2.1508
C2	1.5095		2.8896	2.8896	2.8896	1.1016	1.1016	1.1016
Br3	2.0005	2.8896		3.2552	3.2552	3.8865	3.0440	3.0440
Br4	2.0005	2.8896	3.2552		3.2552	3.0440	3.0440	3.8865
Br5	2.0005	2.8896	3.2552	3.2552		3.0440	3.8865	3.0440
H6	2.1508	1.1016	3.8865	3.0440	3.0440		1.7936	1.7936
H7	2.1508	1.1016	3.0440	3.0440	3.8865	1.7936		1.7936
H8	2.1508	1.1016	3.0440	3.8865	3.0440	1.7936	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.938	C1	C2	H7	109.938
C1	C2	H8	109.938	C2	C1	Br3	110.036
C2	C1	Br4	110.036	C2	C1	Br5	110.036
Br3	C1	Br4	108.901	Br3	C1	Br5	108.901
Br4	C1	Br5	108.901	H6	C2	H7	109.001
H6	C2	H8	109.001	H7	C2	H8	109.001

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.714
2	C	-0.365
3	Br	0.153
4	Br	0.153
5	Br	0.153
6	H	0.206
7	H	0.206
8	H	0.206

<r²>	461.944
(<r²>)^1/2	21.493

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

using model chemistry: PBEPBE/6-31G

States and conformations

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