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	hartrees
Energy at 0K	-2651.609312
Energy at 298.15K
HF Energy	-2651.052998
Nuclear repulsion energy	164.255029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2985	22.93
2	A'	3112	2968	4.79
3	A'	3054	2912	18.10
4	A'	1523	1453	1.99
5	A'	1513	1443	1.41
6	A'	1438	1371	3.76
7	A'	1307	1246	47.30
8	A'	1098	1047	0.10
9	A'	996	950	11.38
10	A'	596	569	12.63
11	A'	293	280	1.33
12	A"	3178	3031	8.26
13	A"	3143	2997	7.26
14	A"	1512	1442	8.70
15	A"	1285	1225	0.18
16	A"	1058	1009	0.14
17	A"	781	745	2.74
18	A"	265	253	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.025	0.000
C2	0.600	-1.067	0.000
Br3	0.000	0.792	0.000
H4	1.220	-1.176	0.886
H5	1.220	-1.176	-0.886
H6	-0.203	-3.053	0.000
H7	-1.196	-1.883	0.884
H8	-1.196	-1.883	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5161	2.8754	2.1741	2.1741	1.0927	1.0896	1.0896
C2	1.5161		1.9535	1.0867	1.0867	2.1425	2.1614	2.1614
Br3	2.8754	1.9535		2.4790	2.4790	3.8504	3.0603	3.0603
H4	2.1741	1.0867	2.4790		1.7722	2.5169	2.5168	3.0768
H5	2.1741	1.0867	2.4790	1.7722		2.5169	3.0768	2.5168
H6	1.0927	2.1425	3.8504	2.5169	2.5169		1.7706	1.7706
H7	1.0896	2.1614	3.0603	2.5168	3.0768	1.7706		1.7676
H8	1.0896	2.1614	3.0603	3.0768	2.5168	1.7706	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.313	C1	C2	H4	112.242
C1	C2	H5	112.242	C2	C1	H6	109.347
C2	C1	H7	111.037	C2	C1	H8	111.037
Br3	C2	H4	105.690	Br3	C2	H5	105.690
H4	C2	H5	109.257	H6	C1	H7	108.461
H6	C1	H8	108.461	H7	C1	H8	108.422

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

using model chemistry: QCISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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