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	hartrees
Energy at 0K	-2653.321075
Energy at 298.15K
HF Energy	-2653.321075
Nuclear repulsion energy	160.497426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	3028	27.88
2	A'	3009	3014	2.14
3	A'	2947	2952	20.82
4	A'	1432	1434	1.33
5	A'	1419	1421	0.33
6	A'	1351	1353	1.39
7	A'	1211	1213	61.94
8	A'	1040	1041	0.48
9	A'	940	941	18.41
10	A'	517	518	17.82
11	A'	271	271	3.02
12	A"	3079	3084	14.48
13	A"	3043	3047	6.86
14	A"	1412	1414	6.99
15	A"	1211	1213	0.48
16	A"	980	981	0.03
17	A"	749	750	4.16
18	A"	250	250	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	-2.073	0.000
C2	0.603	-1.108	0.000
Br3	0.000	0.814	0.000
H4	1.234	-1.199	0.902
H5	1.234	-1.199	-0.902
H6	-0.193	-3.117	0.000
H7	-1.212	-1.940	0.898
H8	-1.212	-1.940	-0.898

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5252	2.9445	2.2044	2.2044	1.1124	1.1076	1.1076
C2	1.5252		2.0140	1.1047	1.1047	2.1611	2.1892	2.1892
Br3	2.9445	2.0140		2.5274	2.5274	3.9357	3.1402	3.1402
H4	2.2044	1.1047	2.5274		1.8045	2.5548	2.5552	3.1259
H5	2.2044	1.1047	2.5274	1.8045		2.5548	3.1259	2.5552
H6	1.1124	2.1611	3.9357	2.5548	2.5548		1.7973	1.7973
H7	1.1076	2.1892	3.1402	2.5552	3.1259	1.7973		1.7967
H8	1.1076	2.1892	3.1402	3.1259	2.5552	1.7973	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.864	C1	C2	H4	112.931
C1	C2	H5	112.931	C2	C1	H6	109.031
C2	C1	H7	111.529	C2	C1	H8	111.529
Br3	C2	H4	104.466	Br3	C2	H5	104.466
H4	C2	H5	109.528	H6	C1	H7	108.113
H6	C1	H8	108.113	H7	C1	H8	108.408

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

using model chemistry: BLYP/cc-pVDZ

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	0.027
2	C	-0.083
3	Br	-0.134
4	H	0.057
5	H	0.057
6	H	0.018
7	H	0.029
8	H	0.029

	x	y	z	Total
	0.427	-2.006	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	4.946	-0.226	0.000
y	-0.226	8.004	0.000
z	0.000	0.000	4.521

<r²>	109.385
(<r²>)^1/2	10.459

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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