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	hartrees
Energy at 0K	-7787.872787
Energy at 298.15K	-7787.884712
HF Energy	-7787.194767
Nuclear repulsion energy	977.134882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2945	4.45
2	A₁	1469	1389	5.09
3	A₁	1104	1044	2.57
4	A₁	427	403	3.79
5	A₁	227	214	0.03
6	A₂	367	347	0.00
7	E	3214	3039	3.19
7	E	3214	3039	3.19
8	E	1532	1449	3.80
8	E	1532	1449	3.80
9	E	1136	1074	38.95
9	E	1136	1074	38.95
10	E	663	627	66.11
10	E	663	627	66.10
11	E	294	278	1.03
11	E	294	278	1.03
12	E	159	151	0.04
12	E	159	151	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.465
C2	0.000	0.000	1.983
Br3	0.000	1.835	-0.207
Br4	1.589	-0.918	-0.207
Br5	-1.589	-0.918	-0.207
H6	0.000	-1.028	2.344
H7	0.890	0.514	2.344
H8	-0.890	0.514	2.344

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5179	1.9543	1.9543	1.9543	2.1415	2.1415	2.1415
C2	1.5179		2.8570	2.8570	2.8570	1.0894	1.0894	1.0894
Br3	1.9543	2.8570		3.1788	3.1788	3.8343	3.0071	3.0071
Br4	1.9543	2.8570	3.1788		3.1788	3.0071	3.0071	3.8343
Br5	1.9543	2.8570	3.1788	3.1788		3.0071	3.8343	3.0071
H6	2.1415	1.0894	3.8343	3.0071	3.0071		1.7803	1.7803
H7	2.1415	1.0894	3.0071	3.0071	3.8343	1.7803		1.7803
H8	2.1415	1.0894	3.0071	3.8343	3.0071	1.7803	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.344	C1	C2	H7	109.344
C1	C2	H8	109.344	C2	C1	Br3	110.101
C2	C1	Br4	110.101	C2	C1	Br5	110.101
Br3	C1	Br4	108.834	Br3	C1	Br5	108.834
Br4	C1	Br5	108.834	H6	C2	H7	109.598
H6	C2	H8	109.598	H7	C2	H8	109.598

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CBr3 (1,1,1-tribromoethane)

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

States and conformations

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