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	hartrees
Energy at 0K	-2622.551155
Energy at 298.15K
HF Energy	-2622.391036
Nuclear repulsion energy	162.021107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3439	1.52
2	A'	3300	3300	3.11
3	A'	3280	3280	1.90
4	A'	1685	1685	0.36
5	A'	1657	1657	1.23
6	A'	1578	1578	0.41
7	A'	1437	1437	35.18
8	A'	1159	1159	1.93
9	A'	1078	1078	3.26
10	A'	698	698	2.74
11	A'	301	301	0.79
12	A"	3448	3448	2.60
13	A"	3404	3404	2.43
14	A"	1677	1677	1.34
15	A"	1383	1383	0.00
16	A"	1141	1141	1.19
17	A"	826	826	1.19
18	A"	232	232	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.583	-2.071	0.000
C2	0.606	-1.050	0.000
Br3	0.000	0.803	0.000
H4	1.243	-1.208	0.901
H5	1.243	-1.208	-0.901
H6	-0.184	-3.109	0.000
H7	-1.219	-1.937	0.902
H8	-1.219	-1.937	-0.902

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5672	2.9326	2.2120	2.2120	1.1124	1.1114	1.1114
C2	1.5672		1.9494	1.1154	1.1154	2.2054	2.2200	2.2200
Br3	2.9326	1.9494		2.5307	2.5307	3.9165	3.1314	3.1314
H4	2.2120	1.1154	2.5307		1.8025	2.5420	2.5675	3.1375
H5	2.2120	1.1154	2.5307	1.8025		2.5420	3.1375	2.5675
H6	1.1124	2.2054	3.9165	2.5420	2.5420		1.8052	1.8052
H7	1.1114	2.2200	3.1314	2.5675	3.1375	1.8052		1.8041
H8	1.1114	2.2200	3.1314	3.1375	2.5675	1.8052	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	112.556	C1	C2	H4	109.946
C1	C2	H5	109.946	C2	C1	H6	109.611
C2	C1	H7	110.795	C2	C1	H8	110.795
Br3	C2	H4	108.227	Br3	C2	H5	108.227
H4	C2	H5	107.801	H6	C1	H7	108.534
H6	C1	H8	108.534	H7	C1	H8	108.508

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

using model chemistry: QCISD/STO-3G

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/STO-3G

States and conformations

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