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	hartrees
Energy at 0K	-7796.491735
Energy at 298.15K	-7796.484220
HF Energy	-7787.389264
Nuclear repulsion energy	985.076882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3219	7.77
2	A₁	1556	1556	2.26
3	A₁	1137	1137	2.40
4	A₁	452	452	6.30
5	A₁	241	241	0.09
6	A₂	343	343	0.00
7	E	3310	3310	5.65
7	E	3310	3310	5.65
8	E	1619	1619	2.61
8	E	1619	1619	2.61
9	E	1201	1201	52.69
9	E	1201	1201	52.69
10	E	733	733	85.08
10	E	733	733	85.08
11	E	302	302	1.16
11	E	302	302	1.16
12	E	168	168	0.06
12	E	168	168	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.449
C2	0.000	0.000	1.971
Br3	0.000	1.816	-0.205
Br4	1.573	-0.908	-0.205
Br5	-1.573	-0.908	-0.205
H6	0.000	-1.022	2.336
H7	0.885	0.511	2.336
H8	-0.885	0.511	2.336

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5223	1.9301	1.9301	1.9301	2.1455	2.1455	2.1455
C2	1.5223		2.8345	2.8345	2.8345	1.0849	1.0849	1.0849
Br3	1.9301	2.8345		3.1452	3.1452	3.8090	2.9902	2.9902
Br4	1.9301	2.8345	3.1452		3.1452	2.9902	2.9902	3.8090
Br5	1.9301	2.8345	3.1452	3.1452		2.9902	3.8090	2.9902
H6	2.1455	1.0849	3.8090	2.9902	2.9902		1.7700	1.7700
H7	2.1455	1.0849	2.9902	2.9902	3.8090	1.7700		1.7700
H8	2.1455	1.0849	2.9902	3.8090	2.9902	1.7700	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.619	C1	C2	H7	109.619
C1	C2	H8	109.619	C2	C1	Br3	109.812
C2	C1	Br4	109.812	C2	C1	Br5	109.812
Br3	C1	Br4	109.128	Br3	C1	Br5	109.128
Br4	C1	Br5	109.128	H6	C2	H7	109.323
H6	C2	H8	109.323	H7	C2	H8	109.323

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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