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	hartrees
Energy at 0K	-7797.058805
Energy at 298.15K	-7797.070465
HF Energy	-7797.058805
Nuclear repulsion energy	970.431933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2957	4.56
2	A₁	1391	1367	8.16
3	A₁	1039	1021	10.78
4	A₁	404	397	5.58
5	A₁	211	207	0.00
6	A₂	354	348	0.00
7	E	3104	3050	3.38
7	E	3104	3050	3.39
8	E	1463	1438	3.54
8	E	1463	1438	3.54
9	E	1073	1054	52.21
9	E	1073	1054	52.15
10	E	569	560	115.20
10	E	569	560	115.02
11	E	282	277	3.72
11	E	282	277	3.72
12	E	148	145	0.01
12	E	148	145	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.472
C2	0.000	0.000	1.988
Br3	0.000	1.849	-0.208
Br4	1.601	-0.924	-0.208
Br5	-1.601	-0.924	-0.208
H6	0.000	-1.034	2.352
H7	0.895	0.517	2.352
H8	-0.895	0.517	2.352

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5159	1.9699	1.9699	1.9699	2.1458	2.1458	2.1458
C2	1.5159		2.8705	2.8705	2.8705	1.0963	1.0963	1.0963
Br3	1.9699	2.8705		3.2023	3.2023	3.8555	3.0216	3.0216
Br4	1.9699	2.8705	3.2023		3.2023	3.0216	3.0216	3.8555
Br5	1.9699	2.8705	3.2023	3.2023		3.0216	3.8555	3.0216
H6	2.1458	1.0963	3.8555	3.0216	3.0216		1.7909	1.7909
H7	2.1458	1.0963	3.0216	3.0216	3.8555	1.7909		1.7909
H8	2.1458	1.0963	3.0216	3.8555	3.0216	1.7909	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.423	C1	C2	H7	109.423
C1	C2	H8	109.423	C2	C1	Br3	109.887
C2	C1	Br4	109.887	C2	C1	Br5	109.887
Br3	C1	Br4	109.052	Br3	C1	Br5	109.052
Br4	C1	Br5	109.052	H6	C2	H7	109.520
H6	C2	H8	109.520	H7	C2	H8	109.520

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

using model chemistry: B97D3/6-31+G**

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	-0.353
2	C	-0.336
3	Br	0.033
4	Br	0.033
5	Br	0.033
6	H	0.196
7	H	0.196
8	H	0.196

	x	y	z
x	13.858	0.000	0.000
y	0.000	13.858	-0.001
z	0.000	-0.001	10.853

<r²>	449.819
(<r²>)^1/2	21.209

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

using model chemistry: B97D3/6-31+G**

States and conformations

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