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	hartrees
Energy at 0K	-2651.475194
Energy at 298.15K
HF Energy	-2651.048337
Nuclear repulsion energy	163.902906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	29.49
2	A'	3179	3179	3.26
3	A'	3111	3111	20.22
4	A'	1526	1526	1.46
5	A'	1513	1513	0.96
6	A'	1446	1446	4.09
7	A'	1324	1324	54.46
8	A'	1117	1117	0.03
9	A'	1010	1010	11.89
10	A'	603	603	16.37
11	A'	299	299	1.53
12	A"	3250	3250	8.46
13	A"	3207	3207	10.18
14	A"	1517	1517	8.27
15	A"	1298	1298	0.17
16	A"	1072	1072	0.15
17	A"	789	789	2.52
18	A"	267	267	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.029	0.000
C2	0.602	-1.068	0.000
Br3	0.000	0.793	0.000
H4	1.223	-1.177	0.891
H5	1.223	-1.177	-0.891
H6	-0.200	-3.061	0.000
H7	-1.199	-1.885	0.889
H8	-1.199	-1.885	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5194	2.8803	2.1807	2.1807	1.0982	1.0950	1.0950
C2	1.5194		1.9566	1.0917	1.0917	2.1475	2.1680	2.1680
Br3	2.8803	1.9566		2.4839	2.4839	3.8593	3.0666	3.0666
H4	2.1807	1.0917	2.4839		1.7826	2.5237	2.5236	3.0882
H5	2.1807	1.0917	2.4839	1.7826		2.5237	3.0882	2.5236
H6	1.0982	2.1475	3.8593	2.5237	2.5237		1.7803	1.7803
H7	1.0950	2.1680	3.0666	2.5236	3.0882	1.7803		1.7774
H8	1.0950	2.1680	3.0666	3.0882	2.5236	1.7803	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.295	C1	C2	H4	112.230
C1	C2	H5	112.230	C2	C1	H6	109.193
C2	C1	H7	111.006	C2	C1	H8	111.006
Br3	C2	H4	105.610	Br3	C2	H5	105.610
H4	C2	H5	109.457	H6	C1	H7	108.533
H6	C1	H8	108.533	H7	C1	H8	108.504

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

using model chemistry: CISD/daug-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 C2H5Br (Ethyl bromide)

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

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