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	hartrees
Energy at 0K	-7800.587990
Energy at 298.15K	-7800.599637
HF Energy	-7800.587990
Nuclear repulsion energy	970.740115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2937	2.38
2	A₁	1416	1363	7.02
3	A₁	1045	1005	8.73
4	A₁	406	391	4.59
5	A₁	213	205	0.01
6	A₂	308	296	0.00
7	E	3131	3014	2.62
7	E	3131	3014	2.63
8	E	1479	1423	3.18
8	E	1479	1423	3.18
9	E	1089	1049	47.74
9	E	1089	1049	47.71
10	E	597	575	90.74
10	E	597	575	90.69
11	E	276	266	2.88
11	E	276	266	2.88
12	E	147	141	0.00
12	E	147	141	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.974
Br3	0.000	1.858	-0.206
Br4	1.609	-0.929	-0.206
Br5	-1.609	-0.929	-0.206
H6	0.000	-1.025	2.339
H7	0.888	0.513	2.339
H8	-0.888	0.513	2.339

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5179	1.9723	1.9723	1.9723	2.1443	2.1443	2.1443
C2	1.5179		2.8641	2.8641	2.8641	1.0884	1.0884	1.0884
Br3	1.9723	2.8641		3.2180	3.2180	3.8459	3.0127	3.0127
Br4	1.9723	2.8641	3.2180		3.2180	3.0127	3.0127	3.8459
Br5	1.9723	2.8641	3.2180	3.2180		3.0127	3.8459	3.0127
H6	2.1443	1.0884	3.8459	3.0127	3.0127		1.7758	1.7758
H7	2.1443	1.0884	3.0127	3.0127	3.8459	1.7758		1.7758
H8	2.1443	1.0884	3.0127	3.8459	3.0127	1.7758	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.619	C1	C2	H7	109.619
C1	C2	H8	109.619	C2	C1	Br3	109.608
C2	C1	Br4	109.608	C2	C1	Br5	109.608
Br3	C1	Br4	109.334	Br3	C1	Br5	109.334
Br4	C1	Br5	109.334	H6	C2	H7	109.323
H6	C2	H8	109.323	H7	C2	H8	109.323

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

using model chemistry: B3LYP/Def2TZVPP

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	0.072
2	C	-0.254
3	Br	-0.057
4	Br	-0.057
5	Br	-0.057
6	H	0.117
7	H	0.117
8	H	0.117

<r²>	450.008
(<r²>)^1/2	21.213

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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