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	hartrees
Energy at 0K	-2651.534490
Energy at 298.15K
HF Energy	-2651.047075
Nuclear repulsion energy	162.998386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3023	27.17
2	A'	3106	3009	5.16
3	A'	3041	2946	20.57
4	A'	1489	1442	1.24
5	A'	1478	1432	0.77
6	A'	1408	1364	3.32
7	A'	1287	1247	51.13
8	A'	1092	1057	0.03
9	A'	985	955	10.81
10	A'	581	563	13.82
11	A'	291	282	1.47
12	A"	3175	3076	9.41
13	A"	3137	3039	9.30
14	A"	1478	1431	7.74
15	A"	1265	1225	0.19
16	A"	1043	1010	0.19
17	A"	770	746	2.27
18	A"	259	251	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.580	-2.037	0.000
C2	0.606	-1.077	0.000
Br3	0.000	0.797	0.000
H4	1.230	-1.184	0.898
H5	1.230	-1.184	-0.898
H6	-0.208	-3.077	0.000
H7	-1.206	-1.888	0.895
H8	-1.206	-1.888	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5256	2.8928	2.1930	2.1930	1.1053	1.1020	1.1020
C2	1.5256		1.9700	1.0989	1.0989	2.1596	2.1775	2.1775
Br3	2.8928	1.9700		2.4994	2.4994	3.8804	3.0767	3.0767
H4	2.1930	1.0989	2.4994		1.7962	2.5412	2.5357	3.1054
H5	2.1930	1.0989	2.4994	1.7962		2.5412	3.1054	2.5357
H6	1.1053	2.1596	3.8804	2.5412	2.5412		1.7921	1.7921
H7	1.1020	2.1775	3.0767	2.5357	3.1054	1.7921		1.7892
H8	1.1020	2.1775	3.0767	3.1054	2.5357	1.7921	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.059	C1	C2	H4	112.339
C1	C2	H5	112.339	C2	C1	H6	109.301
C2	C1	H7	110.904	C2	C1	H8	110.904
Br3	C2	H4	105.521	Br3	C2	H5	105.521
H4	C2	H5	109.631	H6	C1	H7	108.562
H6	C1	H8	108.562	H7	C1	H8	108.544

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

using model chemistry: QCISD/aug-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: QCISD/aug-cc-pVDZ

States and conformations

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