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	hartrees
Energy at 0K	-7762.379209
Energy at 298.15K	-7762.390816
HF Energy	-7762.379209
Nuclear repulsion energy	973.387389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	2864	1.52
2	A₁	1416	1350	18.79
3	A₁	1022	975	10.37
4	A₁	406	387	5.49
5	A₁	208	198	0.09
6	A₂	302	288	0.00
7	E	3090	2946	2.30
7	E	3090	2946	2.30
8	E	1491	1422	4.64
8	E	1491	1422	4.64
9	E	1100	1049	55.88
9	E	1100	1049	55.89
10	E	621	592	94.57
10	E	621	592	94.59
11	E	269	256	1.41
11	E	269	256	1.41
12	E	142	135	0.03
12	E	142	135	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.461
C2	0.000	0.000	1.987
Br3	0.000	1.843	-0.207
Br4	1.596	-0.921	-0.207
Br5	-1.596	-0.921	-0.207
H6	0.000	-1.040	2.352
H7	0.900	0.520	2.352
H8	-0.900	0.520	2.352

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5265	1.9600	1.9600	1.9600	2.1586	2.1586	2.1586
C2	1.5265		2.8653	2.8653	2.8653	1.1020	1.1020	1.1020
Br3	1.9600	2.8653		3.1918	3.1918	3.8547	3.0183	3.0183
Br4	1.9600	2.8653	3.1918		3.1918	3.0183	3.0183	3.8547
Br5	1.9600	2.8653	3.1918	3.1918		3.0183	3.8547	3.0183
H6	2.1586	1.1020	3.8547	3.0183	3.0183		1.8009	1.8009
H7	2.1586	1.1020	3.0183	3.0183	3.8547	1.8009		1.8009
H8	2.1586	1.1020	3.0183	3.8547	3.0183	1.8009	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.348	C1	C2	H7	109.348
C1	C2	H8	109.348	C2	C1	Br3	109.913
C2	C1	Br4	109.913	C2	C1	Br5	109.913
Br3	C1	Br4	109.025	Br3	C1	Br5	109.025
Br4	C1	Br5	109.025	H6	C2	H7	109.594
H6	C2	H8	109.594	H7	C2	H8	109.594

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

using model chemistry: PBEPBE/3-21G*

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	-0.276
2	C	-0.581
3	Br	0.040
4	Br	0.040
5	Br	0.040
6	H	0.246
7	H	0.246
8	H	0.246

<r²>	446.354
(<r²>)^1/2	21.127

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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