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	hartrees
Energy at 0K	-7794.581659
Energy at 298.15K	-7794.593699
HF Energy	-7794.581659
Nuclear repulsion energy	979.236618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	2908	8.99
2	A₁	1558	1409	1.92
3	A₁	1130	1022	1.89
4	A₁	444	402	5.51
5	A₁	236	213	0.03
6	A₂	347	314	0.00
7	E	3298	2983	8.00
7	E	3298	2983	8.00
8	E	1617	1463	2.80
8	E	1617	1463	2.80
9	E	1205	1090	56.70
9	E	1205	1090	56.70
10	E	715	647	90.18
10	E	715	647	90.18
11	E	301	272	1.45
11	E	301	272	1.45
12	E	165	149	0.02
12	E	165	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.449
C2	0.000	0.000	1.970
Br3	0.000	1.833	-0.205
Br4	1.588	-0.917	-0.205
Br5	-1.588	-0.917	-0.205
H6	0.000	-1.018	2.335
H7	0.881	0.509	2.335
H8	-0.881	0.509	2.335

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5206	1.9465	1.9465	1.9465	2.1427	2.1427	2.1427
C2	1.5206		2.8442	2.8442	2.8442	1.0813	1.0813	1.0813
Br3	1.9465	2.8442		3.1754	3.1754	3.8181	2.9966	2.9966
Br4	1.9465	2.8442	3.1754		3.1754	2.9966	2.9966	3.8181
Br5	1.9465	2.8442	3.1754	3.1754		2.9966	3.8181	2.9966
H6	2.1427	1.0813	3.8181	2.9966	2.9966		1.7629	1.7629
H7	2.1427	1.0813	2.9966	2.9966	3.8181	1.7629		1.7629
H8	2.1427	1.0813	2.9966	3.8181	2.9966	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.725	C1	C2	H7	109.725
C1	C2	H8	109.725	C2	C1	Br3	109.629
C2	C1	Br4	109.629	C2	C1	Br5	109.629
Br3	C1	Br4	109.313	Br3	C1	Br5	109.313
Br4	C1	Br5	109.313	H6	C2	H7	109.216
H6	C2	H8	109.216	H7	C2	H8	109.216

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

using model chemistry: HF/6-311G*

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	-0.361
2	C	-0.551
3	Br	0.051
4	Br	0.051
5	Br	0.051
6	H	0.252
7	H	0.252
8	H	0.252

<r²>	443.321
(<r²>)^1/2	21.055

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

using model chemistry: HF/6-311G*

States and conformations

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