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	hartrees
Energy at 0K	-2650.210699
Energy at 298.15K
HF Energy	-2650.210699
Nuclear repulsion energy	165.479222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3012	8.82
2	A'	3017	2984	5.20
3	A'	2966	2934	10.87
4	A'	1420	1405	4.49
5	A'	1409	1394	2.51
6	A'	1337	1322	13.42
7	A'	1212	1199	37.64
8	A'	1080	1068	0.58
9	A'	952	942	18.33
10	A'	582	576	10.86
11	A'	280	277	2.09
12	A"	3085	3052	3.48
13	A"	3056	3023	2.24
14	A"	1401	1386	13.74
15	A"	1210	1197	0.65
16	A"	988	977	0.01
17	A"	744	736	6.00
18	A"	253	251	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.567	-2.000	0.000
C2	0.593	-1.062	0.000
Br3	0.000	0.784	0.000
H4	1.222	-1.165	0.892
H5	1.222	-1.165	-0.892
H6	-0.206	-3.041	0.000
H7	-1.196	-1.855	0.889
H8	-1.196	-1.855	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.4917	2.8410	2.1663	2.1663	1.1017	1.0984	1.0984
C2	1.4917		1.9387	1.0963	1.0963	2.1343	2.1495	2.1495
Br3	2.8410	1.9387		2.4670	2.4670	3.8303	3.0312	3.0312
H4	2.1663	1.0963	2.4670		1.7844	2.5208	2.5144	3.0813
H5	2.1663	1.0963	2.4670	1.7844		2.5208	3.0813	2.5144
H6	1.1017	2.1343	3.8303	2.5208	2.5208		1.7816	1.7816
H7	1.0984	2.1495	3.0312	2.5144	3.0813	1.7816		1.7777
H8	1.0984	2.1495	3.0312	3.0813	2.5144	1.7816	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.153	C1	C2	H4	112.762
C1	C2	H5	112.762	C2	C1	H6	109.851
C2	C1	H7	111.267	C2	C1	H8	111.267
Br3	C2	H4	105.355	Br3	C2	H5	105.355
H4	C2	H5	108.938	H6	C1	H7	108.150
H6	C1	H8	108.150	H7	C1	H8	108.044

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

using model chemistry: LSDA/cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.340
2	C	-0.239
3	Br	-0.105
4	H	0.147
5	H	0.147
6	H	0.123
7	H	0.133
8	H	0.133

	x	y	z	Total
	0.439	-2.044	0.000	2.091
CHELPG
AIM
ESP

	x	y	z
x	5.850	-0.101	0.000
y	-0.101	8.641	0.000
z	0.000	0.000	5.369

<r²>	103.914
(<r²>)^1/2	10.194

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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