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	hartrees
Energy at 0K	-7787.680150
Energy at 298.15K	-7787.692235
HF Energy	-7787.680150
Nuclear repulsion energy	991.421902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	2894	5.96
2	A₁	1542	1396	2.86
3	A₁	1129	1023	1.52
4	A₁	452	410	4.81
5	A₁	244	221	0.09
6	A₂	339	307	0.00
7	E	3284	2974	5.35
7	E	3284	2974	5.35
8	E	1598	1447	3.10
8	E	1598	1447	3.10
9	E	1193	1080	43.01
9	E	1193	1080	43.01
10	E	733	664	66.80
10	E	733	664	66.80
11	E	303	275	1.07
11	E	303	275	1.07
12	E	170	154	0.06
12	E	170	154	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.442
C2	0.000	0.000	1.964
Br3	0.000	1.808	-0.204
Br4	1.566	-0.904	-0.204
Br5	-1.566	-0.904	-0.204
H6	0.000	-1.020	2.326
H7	0.884	0.510	2.326
H8	-0.884	0.510	2.326

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5214	1.9200	1.9200	1.9200	2.1419	2.1419	2.1419
C2	1.5214		2.8226	2.8226	2.8226	1.0827	1.0827	1.0827
Br3	1.9200	2.8226		3.1314	3.1314	3.7944	2.9771	2.9771
Br4	1.9200	2.8226	3.1314		3.1314	2.9771	2.9771	3.7944
Br5	1.9200	2.8226	3.1314	3.1314		2.9771	3.7944	2.9771
H6	2.1419	1.0827	3.7944	2.9771	2.9771		1.7674	1.7674
H7	2.1419	1.0827	2.9771	2.9771	3.7944	1.7674		1.7674
H8	2.1419	1.0827	2.9771	3.7944	2.9771	1.7674	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.523	C1	C2	H7	109.523
C1	C2	H8	109.523	C2	C1	Br3	109.669
C2	C1	Br4	109.669	C2	C1	Br5	109.669
Br3	C1	Br4	109.272	Br3	C1	Br5	109.272
Br4	C1	Br5	109.272	H6	C2	H7	109.419
H6	C2	H8	109.419	H7	C2	H8	109.419

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

using model chemistry: HF/6-31G(2df,p)

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	-0.492
2	C	-0.363
3	Br	0.105
4	Br	0.105
5	Br	0.105
6	H	0.180
7	H	0.180
8	H	0.180

<r²>	432.766
(<r²>)^1/2	20.803

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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