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	hartrees
Energy at 0K	-2651.652037
Energy at 298.15K
HF Energy	-2651.089605
Nuclear repulsion energy	163.702123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3005	33.24
2	A'	3136	2993	1.40
3	A'	3070	2930	20.35
4	A'	1521	1452	1.78
5	A'	1514	1445	0.74
6	A'	1453	1387	2.70
7	A'	1329	1269	63.50
8	A'	1104	1054	0.01
9	A'	998	952	9.51
10	A'	588	561	14.00
11	A'	293	279	1.46
12	A"	3206	3060	11.65
13	A"	3162	3018	10.24
14	A"	1511	1442	7.10
15	A"	1292	1233	0.43
16	A"	1062	1014	0.53
17	A"	789	753	2.11
18	A"	274	262	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.033	0.000
C2	0.600	-1.074	0.000
Br3	0.000	0.796	0.000
H4	1.218	-1.184	0.887
H5	1.218	-1.184	-0.887
H6	-0.199	-3.060	0.000
H7	-1.196	-1.892	0.884
H8	-1.196	-1.892	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5156	2.8866	2.1719	2.1719	1.0934	1.0901	1.0901
C2	1.5156		1.9638	1.0864	1.0864	2.1405	2.1618	2.1618
Br3	2.8866	1.9638		2.4878	2.4878	3.8611	3.0715	3.0715
H4	2.1719	1.0864	2.4878		1.7735	2.5124	2.5148	3.0758
H5	2.1719	1.0864	2.4878	1.7735		2.5124	3.0758	2.5148
H6	1.0934	2.1405	3.8611	2.5124	2.5124		1.7722	1.7722
H7	1.0901	2.1618	3.0715	2.5148	3.0758	1.7722		1.7685
H8	1.0901	2.1618	3.0715	3.0758	2.5148	1.7722	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.472	C1	C2	H4	112.113
C1	C2	H5	112.113	C2	C1	H6	109.188
C2	C1	H7	111.067	C2	C1	H8	111.067
Br3	C2	H4	105.668	Br3	C2	H5	105.668
H4	C2	H5	109.418	H6	C1	H7	108.512
H6	C1	H8	108.512	H7	C1	H8	108.424

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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