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	hartrees
Energy at 0K	-494.828388
Energy at 298.15K
HF Energy	-494.187647
Nuclear repulsion energy	127.931634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3116	3116
2	A'	3099	3099
3	A'	3039	3039
4	A'	1504	1504
5	A'	1489	1489
6	A'	1413	1413
7	A'	1285	1285
8	A'	1086	1086
9	A'	983	983
10	A'	588	588
11	A'	286	286
12	A"	3165	3165
13	A"	3131	3131
14	A"	1493	1493
15	A"	1270	1270
16	A"	1037	1037
17	A"	771	771
18	A"	263	263

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.022	0.000
C2	0.602	-1.066	0.000
Br3	0.000	0.791	0.000
H4	1.221	-1.174	0.887
H5	1.221	-1.174	-0.887
H6	-0.209	-3.052	0.000
H7	-1.196	-1.875	0.884
H8	-1.196	-1.875	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5168	2.8710	2.1757	2.1757	1.0938	1.0901	1.0901
C2	1.5168		1.9522	1.0872	1.0872	2.1455	2.1612	2.1612
Br3	2.8710	1.9522		2.4780	2.4780	3.8489	3.0531	3.0531
H4	2.1757	1.0872	2.4780		1.7747	2.5217	2.5168	3.0778
H5	2.1757	1.0872	2.4780	1.7747		2.5217	3.0778	2.5168
H6	1.0938	2.1455	3.8489	2.5217	2.5217		1.7724	1.7724
H7	1.0901	2.1612	3.0531	2.5168	3.0778	1.7724		1.7686
H8	1.0901	2.1612	3.0531	3.0778	2.5168	1.7724	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.088	C1	C2	H4	112.287
C1	C2	H5	112.287	C2	C1	H6	109.469
C2	C1	H7	110.937	C2	C1	H8	110.937
Br3	C2	H4	105.681	Br3	C2	H5	105.681
H4	C2	H5	109.408	H6	C1	H7	108.504
H6	C1	H8	108.504	H7	C1	H8	108.420

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

using model chemistry: QCISD(T)/cc-pVTZ-PP

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(T)/cc-pVTZ-PP

States and conformations

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