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	hartrees
Energy at 0K	-2640.169753
Energy at 298.15K
HF Energy	-2640.169753
Nuclear repulsion energy	162.359556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3151	3036	20.54	51.05	0.26	0.42
2	A'	3136	3021	0.56	122.39	0.32	0.49
3	A'	3069	2957	12.34	133.51	0.07	0.14
4	A'	1562	1505	5.62	18.07	0.74	0.85
5	A'	1531	1475	6.62	16.42	0.75	0.86
6	A'	1467	1413	12.25	6.98	0.66	0.79
7	A'	1321	1273	47.43	5.25	0.65	0.79
8	A'	1099	1059	2.64	6.32	0.60	0.75
9	A'	1008	971	20.56	4.59	0.74	0.85
10	A'	585	564	12.97	18.66	0.33	0.49
11	A'	292	282	2.31	3.27	0.56	0.72
12	A"	3212	3094	8.74	32.20	0.75	0.86
13	A"	3165	3049	5.50	79.85	0.75	0.86
14	A"	1549	1492	12.05	22.82	0.75	0.86
15	A"	1313	1265	1.21	8.09	0.75	0.86
16	A"	1066	1027	0.14	10.31	0.75	0.86
17	A"	795	766	9.66	1.36	0.75	0.86
18	A"	266	256	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.041	0.000
C2	0.608	-1.096	0.000
Br3	0.000	0.802	0.000
H4	1.224	-1.207	0.892
H5	1.224	-1.207	-0.892
H6	-0.220	-3.078	0.000
H7	-1.199	-1.887	0.888
H8	-1.199	-1.887	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5173	2.9019	2.1780	2.1780	1.0978	1.0938	1.0938
C2	1.5173		1.9932	1.0902	1.0902	2.1482	2.1628	2.1628
Br3	2.9019	1.9932		2.5163	2.5163	3.8870	3.0753	3.0753
H4	2.1780	1.0902	2.5163		1.7847	2.5265	2.5166	3.0826
H5	2.1780	1.0902	2.5163	1.7847		2.5265	3.0826	2.5166
H6	1.0978	2.1482	3.8870	2.5265	2.5265		1.7798	1.7798
H7	1.0938	2.1628	3.0753	2.5166	3.0826	1.7798		1.7758
H8	1.0938	2.1628	3.0753	3.0826	2.5166	1.7798	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.785	C1	C2	H4	112.262
C1	C2	H5	112.262	C2	C1	H6	109.416
C2	C1	H7	110.810	C2	C1	H8	110.810
Br3	C2	H4	105.623	Br3	C2	H5	105.623
H4	C2	H5	109.875	H6	C1	H7	108.602
H6	C1	H8	108.602	H7	C1	H8	108.542

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

using model chemistry: HSEh1PBE/3-21G

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	-0.620
2	C	-0.664
3	Br	0.031
4	H	0.275
5	H	0.275
6	H	0.228
7	H	0.238
8	H	0.238

	x	y	z	Total
	0.453	-2.034	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	3.690	-0.494	0.000
y	-0.494	6.819	0.000
z	0.000	0.000	3.364

<r²>	106.970
(<r²>)^1/2	10.343

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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