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	hartrees
Energy at 0K	-2648.729143
Energy at 298.15K
HF Energy	-2648.729143
Nuclear repulsion energy	165.197936

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'	3253	2946	40.25	61.93	0.11	0.19
2	A'	3238	2932	1.75	104.73	0.45	0.62
3	A'	3172	2872	26.32	123.27	0.07	0.14
4	A'	1615	1462	1.31	4.68	0.74	0.85
5	A'	1609	1457	1.16	13.02	0.74	0.85
6	A'	1537	1392	2.28	2.46	0.72	0.84
7	A'	1399	1267	61.78	2.79	0.37	0.54
8	A'	1157	1048	0.77	4.81	0.21	0.34
9	A'	1040	942	11.60	4.30	0.71	0.83
10	A'	620	561	23.40	22.68	0.23	0.38
11	A'	311	282	1.99	2.34	0.29	0.46
12	A"	3312	2999	12.59	35.02	0.75	0.86
13	A"	3263	2954	12.43	71.66	0.75	0.86
14	A"	1604	1453	6.72	14.45	0.75	0.86
15	A"	1371	1242	0.14	3.63	0.75	0.86
16	A"	1129	1022	0.11	2.72	0.75	0.86
17	A"	829	751	2.67	0.07	0.75	0.86
18	A"	279	252	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.018	0.000
C2	0.598	-1.054	0.000
Br3	0.000	0.788	0.000
H4	1.214	-1.168	0.879
H5	1.214	-1.168	-0.879
H6	-0.197	-3.039	0.000
H7	-1.191	-1.879	0.879
H8	-1.191	-1.879	-0.879

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5168	2.8637	2.1653	2.1653	1.0873	1.0836	1.0836
C2	1.5168		1.9360	1.0793	1.0793	2.1384	2.1575	2.1575
Br3	2.8637	1.9360		2.4636	2.4636	3.8314	3.0503	3.0503
H4	2.1653	1.0793	2.4636		1.7575	2.5031	2.5082	3.0628
H5	2.1653	1.0793	2.4636	1.7575		2.5031	3.0628	2.5082
H6	1.0873	2.1384	3.8314	2.5031	2.5031		1.7618	1.7618
H7	1.0836	2.1575	3.0503	2.5082	3.0628	1.7618		1.7582
H8	1.0836	2.1575	3.0503	3.0628	2.5082	1.7618	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.497	C1	C2	H4	111.931
C1	C2	H5	111.931	C2	C1	H6	109.295
C2	C1	H7	111.027	C2	C1	H8	111.027
Br3	C2	H4	106.066	Br3	C2	H5	106.066
H4	C2	H5	109.014	H6	C1	H7	108.492
H6	C1	H8	108.492	H7	C1	H8	108.437

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

using model chemistry: HF/6-31G(2df,p)

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	-0.400
2	C	-0.332
3	Br	-0.092
4	H	0.182
5	H	0.182
6	H	0.144
7	H	0.158
8	H	0.158

	x	y	z	Total
	0.517	-2.214	0.000	2.274
CHELPG
AIM
ESP

	x	y	z
x	5.416	-0.219	0.000
y	-0.219	7.643	0.000
z	0.000	0.000	5.162

<r²>	104.401
(<r²>)^1/2	10.218

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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