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	hartrees
Energy at 0K	-2648.632520
Energy at 298.15K
HF Energy	-2648.378527
Nuclear repulsion energy	160.588659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2984	31.90
2	A'	3095	2970	3.58
3	A'	3024	2902	19.94
4	A'	1551	1488	4.21
5	A'	1537	1474	2.37
6	A'	1485	1425	5.54
7	A'	1335	1281	49.35
8	A'	1106	1061	0.51
9	A'	1013	972	10.75
10	A'	549	527	10.91
11	A'	287	276	1.81
12	A"	3176	3048	15.60
13	A"	3117	2991	14.11
14	A"	1543	1480	7.80
15	A"	1313	1260	0.70
16	A"	1060	1017	0.06
17	A"	792	760	4.72
18	A"	266	255	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	-2.059	0.000
C2	0.619	-1.116	0.000
Br3	0.000	0.811	0.000
H4	1.237	-1.219	0.898
H5	1.237	-1.219	-0.898
H6	-0.240	-3.107	0.000
H7	-1.212	-1.899	0.892
H8	-1.212	-1.899	-0.892

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5313	2.9296	2.2004	2.2004	1.1039	1.1006	1.1006
C2	1.5313		2.0236	1.0954	1.0954	2.1686	2.1821	2.1821
Br3	2.9296	2.0236		2.5413	2.5413	3.9253	3.0998	3.0998
H4	2.2004	1.0954	2.5413		1.7965	2.5601	2.5422	3.1091
H5	2.2004	1.0954	2.5413	1.7965		2.5601	3.1091	2.5422
H6	1.1039	2.1686	3.9253	2.5601	2.5601		1.7887	1.7887
H7	1.1006	2.1821	3.0998	2.5422	3.1091	1.7887		1.7834
H8	1.1006	2.1821	3.0998	3.1091	2.5422	1.7887	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.223	C1	C2	H4	112.743
C1	C2	H5	112.743	C2	C1	H6	109.701
C2	C1	H7	110.955	C2	C1	H8	110.955
Br3	C2	H4	105.212	Br3	C2	H5	105.212
H4	C2	H5	110.172	H6	C1	H7	108.463
H6	C1	H8	108.463	H7	C1	H8	108.226

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

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

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