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	hartrees
Energy at 0K	-7763.643019
Energy at 298.15K	-7763.654763
HF Energy	-7763.643019
Nuclear repulsion energy	979.979938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2953	1.46
2	A₁	1464	1405	19.71
3	A₁	1049	1006	7.16
4	A₁	419	402	5.08
5	A₁	215	206	0.10
6	A₂	314	301	0.00
7	E	3165	3037	1.75
7	E	3165	3037	1.75
8	E	1534	1472	5.53
8	E	1534	1472	5.53
9	E	1138	1092	54.72
9	E	1138	1092	54.73
10	E	659	632	80.27
10	E	659	632	80.29
11	E	277	265	1.21
11	E	277	265	1.22
12	E	148	142	0.05
12	E	148	142	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.457
C2	0.000	0.000	1.978
Br3	0.000	1.830	-0.206
Br4	1.585	-0.915	-0.206
Br5	-1.585	-0.915	-0.206
H6	0.000	-1.032	2.342
H7	0.893	0.516	2.342
H8	-0.893	0.516	2.342

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5209	1.9463	1.9463	1.9463	2.1487	2.1487	2.1487
C2	1.5209		2.8493	2.8493	2.8493	1.0940	1.0940	1.0940
Br3	1.9463	2.8493		3.1693	3.1693	3.8315	3.0028	3.0028
Br4	1.9463	2.8493	3.1693		3.1693	3.0028	3.0028	3.8315
Br5	1.9463	2.8493	3.1693	3.1693		3.0028	3.8315	3.0028
H6	2.1487	1.0940	3.8315	3.0028	3.0028		1.7869	1.7869
H7	2.1487	1.0940	3.0028	3.0028	3.8315	1.7869		1.7869
H8	2.1487	1.0940	3.0028	3.8315	3.0028	1.7869	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.430	C1	C2	H7	109.430
C1	C2	H8	109.430	C2	C1	Br3	109.922
C2	C1	Br4	109.922	C2	C1	Br5	109.922
Br3	C1	Br4	109.017	Br3	C1	Br5	109.017
Br4	C1	Br5	109.017	H6	C2	H7	109.512
H6	C2	H8	109.512	H7	C2	H8	109.512

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

using model chemistry: B3PW91/3-21G*

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	-0.601
3	Br	0.037
4	Br	0.037
5	Br	0.037
6	H	0.255
7	H	0.255
8	H	0.255

<r²>	440.877
(<r²>)^1/2	20.997

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

using model chemistry: B3PW91/3-21G*

States and conformations

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