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	hartrees
Energy at 0K	-7795.342292
Energy at 298.15K	-7795.354114
HF Energy	-7794.620323
Nuclear repulsion energy	971.447087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2954	5.05
2	A₁	1411	1354	3.07
3	A₁	1094	1050	5.28
4	A₁	420	403	4.50
5	A₁	222	213	0.04
6	A₂	328	314	0.00
7	E	3181	3052	3.56
7	E	3181	3052	3.56
8	E	1478	1418	2.95
8	E	1478	1418	2.95
9	E	1096	1051	43.44
9	E	1096	1051	43.44
10	E	660	634	69.18
10	E	660	634	69.19
11	E	283	272	1.03
11	E	283	272	1.03
12	E	154	148	0.02
12	E	154	148	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.453
C2	0.000	0.000	1.980
Br3	0.000	1.848	-0.206
Br4	1.601	-0.924	-0.206
Br5	-1.601	-0.924	-0.206
H6	0.000	-1.040	2.346
H7	0.901	0.520	2.346
H8	-0.901	0.520	2.346

	C1	C2	Br3	Br4	Br5	H6	H7	H8
C1		1.5272	1.9623	1.9623	1.9623	2.1603	2.1603	2.1603
C2	1.5272		2.8627	2.8627	2.8627	1.1027	1.1027	1.1027
Br3	1.9623	2.8627		3.2016	3.2016	3.8546	3.0150	3.0150
Br4	1.9623	2.8627	3.2016		3.2016	3.0150	3.0150	3.8546
Br5	1.9623	2.8627	3.2016	3.2016		3.0150	3.8546	3.0150
H6	2.1603	1.1027	3.8546	3.0150	3.0150		1.8014	1.8014
H7	2.1603	1.1027	3.0150	3.0150	3.8546	1.8014		1.8014
H8	2.1603	1.1027	3.0150	3.8546	3.0150	1.8014	1.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.407	C1	C2	H7	109.407
C1	C2	H8	109.407	C2	C1	Br3	109.617
C2	C1	Br4	109.617	C2	C1	Br5	109.617
Br3	C1	Br4	109.325	Br3	C1	Br5	109.325
Br4	C1	Br5	109.325	H6	C2	H7	109.536
H6	C2	H8	109.536	H7	C2	H8	109.536

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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