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	hartrees
Energy at 0K	-2641.104952
Energy at 298.15K
HF Energy	-2641.104952
Nuclear repulsion energy	164.471307

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'	3157	3020	17.69	57.78	0.60	0.75
2	A'	3135	2999	4.48	107.58	0.19	0.32
3	A'	3079	2945	14.08	126.49	0.07	0.14
4	A'	1565	1497	4.86	17.23	0.73	0.85
5	A'	1538	1471	4.62	14.69	0.75	0.85
6	A'	1467	1403	11.74	6.13	0.65	0.79
7	A'	1316	1259	41.45	3.24	0.65	0.78
8	A'	1097	1050	3.24	4.95	0.49	0.66
9	A'	996	953	14.81	4.20	0.74	0.85
10	A'	606	579	11.07	17.23	0.27	0.42
11	A'	288	276	2.04	2.02	0.46	0.63
12	A"	3207	3068	9.16	22.22	0.75	0.86
13	A"	3171	3034	4.02	83.86	0.75	0.86
14	A"	1553	1485	12.69	22.94	0.75	0.86
15	A"	1308	1251	0.87	7.34	0.75	0.86
16	A"	1067	1021	0.01	7.03	0.75	0.86
17	A"	798	764	8.11	0.56	0.75	0.86
18	A"	265	254	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.010	0.000
C2	0.612	-1.068	0.000
Br3	0.000	0.788	0.000
H4	1.226	-1.185	0.891
H5	1.226	-1.185	-0.891
H6	-0.236	-3.048	0.000
H7	-1.198	-1.846	0.886
H8	-1.198	-1.846	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5213	2.8580	2.1787	2.1787	1.0947	1.0910	1.0910
C2	1.5213		1.9544	1.0884	1.0884	2.1542	2.1601	2.1601
Br3	2.8580	1.9544		2.4879	2.4879	3.8436	3.0261	3.0261
H4	2.1787	1.0884	2.4879		1.7817	2.5307	2.5128	3.0775
H5	2.1787	1.0884	2.4879	1.7817		2.5307	3.0775	2.5128
H6	1.0947	2.1542	3.8436	2.5307	2.5307		1.7765	1.7765
H7	1.0910	2.1601	3.0261	2.5128	3.0775	1.7765		1.7716
H8	1.0910	2.1601	3.0261	3.0775	2.5128	1.7765	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.003	C1	C2	H4	112.133
C1	C2	H5	112.133	C2	C1	H6	109.796
C2	C1	H7	110.478	C2	C1	H8	110.478
Br3	C2	H4	106.181	Br3	C2	H5	106.181
H4	C2	H5	109.871	H6	C1	H7	108.739
H6	C1	H8	108.739	H7	C1	H8	108.564

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

using model chemistry: B1B95/3-21G

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	-0.619
2	C	-0.490
3	Br	-0.084
4	H	0.256
5	H	0.256
6	H	0.217
7	H	0.232
8	H	0.232

	x	y	z	Total
	0.428	-1.881	0.000	1.929
CHELPG
AIM
ESP

	x	y	z
x	4.421	-0.286	0.000
y	-0.286	6.874	0.000
z	0.000	0.000	4.163

<r²>	104.293
(<r²>)^1/2	10.212

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

using model chemistry: B1B95/3-21G

States and conformations

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