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	hartrees
Energy at 0K	-7794.620945
Energy at 298.15K	-7794.632974
HF Energy	-7794.620945
Nuclear repulsion energy	978.038044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	2913	6.69
2	A₁	1520	1380	1.64
3	A₁	1136	1032	3.50
4	A₁	444	403	5.96
5	A₁	235	214	0.04
6	A₂	340	309	0.00
7	E	3308	3003	3.69
7	E	3308	3003	3.69
8	E	1579	1434	3.15
8	E	1579	1434	3.15
9	E	1182	1073	57.89
9	E	1182	1073	57.89
10	E	709	644	89.07
10	E	709	644	89.07
11	E	300	272	1.63
11	E	300	272	1.63
12	E	165	149	0.03
12	E	165	149	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.456
C2	0.000	0.000	1.976
Br3	0.000	1.835	-0.206
Br4	1.589	-0.917	-0.206
Br5	-1.589	-0.917	-0.206
H6	0.000	-1.027	2.339
H7	0.889	0.513	2.339
H8	-0.889	0.513	2.339

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5202	1.9503	1.9503	1.9503	2.1446	2.1446	2.1446
C2	1.5202		2.8506	2.8506	2.8506	1.0888	1.0888	1.0888
Br3	1.9503	2.8506		3.1777	3.1777	3.8289	3.0018	3.0018
Br4	1.9503	2.8506	3.1777		3.1777	3.0018	3.0018	3.8289
Br5	1.9503	2.8506	3.1777	3.1777		3.0018	3.8289	3.0018
H6	2.1446	1.0888	3.8289	3.0018	3.0018		1.7781	1.7781
H7	2.1446	1.0888	3.0018	3.0018	3.8289	1.7781		1.7781
H8	2.1446	1.0888	3.0018	3.8289	3.0018	1.7781	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.458	C1	C2	H7	109.458
C1	C2	H8	109.458	C2	C1	Br3	109.829
C2	C1	Br4	109.829	C2	C1	Br5	109.829
Br3	C1	Br4	109.112	Br3	C1	Br5	109.112
Br4	C1	Br5	109.112	H6	C2	H7	109.484
H6	C2	H8	109.484	H7	C2	H8	109.484

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	-0.441
2	C	0.111
3	Br	0.039
4	Br	0.039
5	Br	0.039
6	H	0.071
7	H	0.071
8	H	0.071

<r²>	443.810
(<r²>)^1/2	21.067

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

using model chemistry: HF/cc-pVDZ

States and conformations

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