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	hartrees
Energy at 0K	-7793.176839
Energy at 298.15K	-7793.188657
HF Energy	-7793.176839
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2937	3.17
2	A₁	1450	1375	9.36
3	A₁	1083	1027	5.81
4	A₁	428	406	5.44
5	A₁	227	215	0.06
6	A₂	319	303	0.00
7	E	3190	3026	2.34
7	E	3190	3026	2.33
8	E	1517	1439	4.50
8	E	1517	1439	4.50
9	E	1116	1058	49.42
9	E	1116	1058	49.58
10	E	661	627	80.74
10	E	661	627	80.29
11	E	286	271	1.53
11	E	286	271	1.54
12	E	159	151	0.03
12	E	159	151	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.979
Br3	0.000	1.829	-0.206
Br4	1.584	-0.914	-0.206
Br5	-1.584	-0.914	-0.206
H6	0.000	-1.030	2.347
H7	0.892	0.515	2.347
H8	-0.892	0.515	2.347

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5189	1.9468	1.9468	1.9468	2.1488	2.1488	2.1488
C2	1.5189		2.8502	2.8502	2.8502	1.0931	1.0931	1.0931
Br3	1.9468	2.8502		3.1679	3.1679	3.8327	3.0067	3.0067
Br4	1.9468	2.8502	3.1679		3.1679	3.0067	3.0067	3.8327
Br5	1.9468	2.8502	3.1679	3.1679		3.0067	3.8327	3.0067
H6	2.1488	1.0931	3.8327	3.0067	3.0067		1.7834	1.7834
H7	2.1488	1.0931	3.0067	3.0067	3.8327	1.7834		1.7834
H8	2.1488	1.0931	3.0067	3.8327	3.0067	1.7834	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.622	C1	C2	H7	109.622
C1	C2	H8	109.622	C2	C1	Br3	110.038
C2	C1	Br4	110.038	C2	C1	Br5	110.038
Br3	C1	Br4	108.899	Br3	C1	Br5	108.899
Br4	C1	Br5	108.899	H6	C2	H7	109.321
H6	C2	H8	109.321	H7	C2	H8	109.321

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

using model chemistry: wB97X-D/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	-0.073
2	C	-0.476
3	Br	-0.028
4	Br	-0.028
5	Br	-0.028
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	440.567
(<r²>)^1/2	20.990

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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