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	hartrees
Energy at 0K	-2648.904604
Energy at 298.15K
HF Energy	-2648.539021
Nuclear repulsion energy	163.820675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	2980	27.30
2	A'	3207	2969	1.85
3	A'	3138	2906	17.90
4	A'	1579	1462	2.47
5	A'	1572	1455	1.24
6	A'	1499	1387	5.14
7	A'	1356	1255	60.97
8	A'	1137	1052	0.36
9	A'	1026	950	11.58
10	A'	596	552	17.30
11	A'	303	280	2.06
12	A"	3277	3034	9.66
13	A"	3235	2995	8.68
14	A"	1568	1452	8.21
15	A"	1331	1232	0.41
16	A"	1090	1009	0.16
17	A"	805	746	3.66
18	A"	274	254	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.028	0.000
C2	0.603	-1.076	0.000
Br3	0.000	0.794	0.000
H4	1.221	-1.181	0.887
H5	1.221	-1.181	-0.887
H6	-0.211	-3.058	0.000
H7	-1.196	-1.880	0.884
H8	-1.196	-1.880	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5149	2.8805	2.1751	2.1751	1.0929	1.0895	1.0895
C2	1.5149		1.9650	1.0858	1.0858	2.1427	2.1590	2.1590
Br3	2.8805	1.9650		2.4853	2.4853	3.8584	3.0601	3.0601
H4	2.1751	1.0858	2.4853		1.7732	2.5219	2.5154	3.0759
H5	2.1751	1.0858	2.4853	1.7732		2.5219	3.0759	2.5154
H6	1.0929	2.1427	3.8584	2.5219	2.5219		1.7715	1.7715
H7	1.0895	2.1590	3.0601	2.5154	3.0759	1.7715		1.7674
H8	1.0895	2.1590	3.0601	3.0759	2.5154	1.7715	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.077	C1	C2	H4	112.463
C1	C2	H5	112.463	C2	C1	H6	109.428
C2	C1	H7	110.935	C2	C1	H8	110.935
Br3	C2	H4	105.448	Br3	C2	H5	105.448
H4	C2	H5	109.482	H6	C1	H7	108.530
H6	C1	H8	108.530	H7	C1	H8	108.416

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

using model chemistry: CISD/6-31G*

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/6-31G*

States and conformations

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