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	hartrees
Energy at 0K	-2651.672324
Energy at 298.15K
HF Energy	-2651.098058
Nuclear repulsion energy	165.458009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3220	28.18
2	A'	3208	3208	0.38
3	A'	3142	3142	17.99
4	A'	1559	1559	1.99
5	A'	1550	1550	1.37
6	A'	1479	1479	4.01
7	A'	1350	1350	52.20
8	A'	1129	1129	0.15
9	A'	1023	1023	11.83
10	A'	622	622	14.82
11	A'	301	301	1.41
12	A"	3277	3277	7.42
13	A"	3232	3232	8.53
14	A"	1548	1548	8.80
15	A"	1325	1325	0.27
16	A"	1090	1090	0.19
17	A"	801	801	2.97
18	A"	270	270	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.014	0.000
C2	0.596	-1.056	0.000
Br3	0.000	0.786	0.000
H4	1.211	-1.164	0.879
H5	1.211	-1.164	-0.879
H6	-0.199	-3.033	0.000
H7	-1.187	-1.873	0.877
H8	-1.187	-1.873	-0.877

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5085	2.8575	2.1597	2.1597	1.0850	1.0819	1.0819
C2	1.5085		1.9366	1.0779	1.0779	2.1307	2.1486	2.1486
Br3	2.8575	1.9366		2.4584	2.4584	3.8248	3.0421	3.0421
H4	2.1597	1.0779	2.4584		1.7573	2.5003	2.5005	3.0556
H5	2.1597	1.0779	2.4584	1.7573		2.5003	3.0556	2.5005
H6	1.0850	2.1307	3.8248	2.5003	2.5003		1.7583	1.7583
H7	1.0819	2.1486	3.0421	2.5005	3.0556	1.7583		1.7549
H8	1.0819	2.1486	3.0421	3.0556	2.5005	1.7583	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.482	C1	C2	H4	112.160
C1	C2	H5	112.160	C2	C1	H6	109.394
C2	C1	H7	111.012	C2	C1	H8	111.012
Br3	C2	H4	105.725	Br3	C2	H5	105.725
H4	C2	H5	109.195	H6	C1	H7	108.476
H6	C1	H8	108.476	H7	C1	H8	108.397

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

using model chemistry: CISD/Def2TZVPP

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/Def2TZVPP

States and conformations

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