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	hartrees
Energy at 0K	-2651.759967
Energy at 298.15K
HF Energy	-2651.142617
Nuclear repulsion energy	164.603672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2952	26.48
2	A'	3122	2939	2.42
3	A'	3060	2880	18.20
4	A'	1518	1429	1.79
5	A'	1506	1417	1.19
6	A'	1432	1348	3.60
7	A'	1306	1229	48.92
8	A'	1099	1035	0.04
9	A'	996	938	10.66
10	A'	600	565	12.11
11	A'	292	275	1.27
12	A"	3187	3000	9.26
13	A"	3149	2963	7.74
14	A"	1507	1419	8.01
15	A"	1286	1210	0.32
16	A"	1054	992	0.19
17	A"	780	735	2.94
18	A"	265	249	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.021	0.000
C2	0.600	-1.063	0.000
Br3	0.000	0.790	0.000
H4	1.219	-1.173	0.885
H5	1.219	-1.173	-0.885
H6	-0.205	-3.049	0.000
H7	-1.194	-1.877	0.883
H8	-1.194	-1.877	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5146	2.8690	2.1712	2.1712	1.0918	1.0886	1.0886
C2	1.5146		1.9481	1.0852	1.0852	2.1424	2.1587	2.1587
Br3	2.8690	1.9481		2.4742	2.4742	3.8443	3.0527	3.0527
H4	2.1712	1.0852	2.4742		1.7693	2.5157	2.5136	3.0727
H5	2.1712	1.0852	2.4742	1.7693		2.5157	3.0727	2.5136
H6	1.0918	2.1424	3.8443	2.5157	2.5157		1.7692	1.7692
H7	1.0886	2.1587	3.0527	2.5136	3.0727	1.7692		1.7654
H8	1.0886	2.1587	3.0527	3.0727	2.5136	1.7692	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.280	C1	C2	H4	112.209
C1	C2	H5	112.209	C2	C1	H6	109.496
C2	C1	H7	110.986	C2	C1	H8	110.986
Br3	C2	H4	105.765	Br3	C2	H5	105.765
H4	C2	H5	109.220	H6	C1	H7	108.472
H6	C1	H8	108.472	H7	C1	H8	108.355

All results from a given calculation for C₂H₅Br (Ethyl bromide)

using model chemistry: CCSD/cc-pVTZ

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 C2H5Br (Ethyl bromide)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅Br (Ethyl bromide)