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	hartrees
Energy at 0K	-2653.058670
Energy at 298.15K
HF Energy	-2653.058670
Nuclear repulsion energy	164.507274

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'	3125	3003	20.59	69.70	0.52	0.68
2	A'	3107	2986	3.64	128.33	0.17	0.29
3	A'	3047	2928	16.65	186.71	0.05	0.10
4	A'	1492	1434	2.75	5.41	0.75	0.86
5	A'	1481	1423	1.70	7.69	0.75	0.85
6	A'	1406	1351	6.39	2.25	0.69	0.82
7	A'	1277	1227	47.53	4.12	0.55	0.71
8	A'	1090	1047	0.10	3.41	0.26	0.41
9	A'	983	945	16.76	3.70	0.71	0.83
10	A'	589	566	13.82	17.20	0.22	0.36
11	A'	287	275	1.88	2.22	0.41	0.58
12	A"	3174	3051	7.92	24.72	0.75	0.86
13	A"	3139	3016	5.79	82.70	0.75	0.86
14	A"	1477	1419	10.30	7.71	0.75	0.86
15	A"	1265	1216	0.47	1.59	0.75	0.86
16	A"	1036	996	0.07	3.01	0.75	0.86
17	A"	772	742	4.62	0.07	0.75	0.86
18	A"	258	248	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.023	0.000
C2	0.595	-1.067	0.000
Br3	0.000	0.791	0.000
H4	1.216	-1.169	0.886
H5	1.216	-1.169	-0.886
H6	-0.195	-3.050	0.000
H7	-1.193	-1.886	0.884
H8	-1.193	-1.886	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5069	2.8715	2.1691	2.1691	1.0939	1.0902	1.0902
C2	1.5069		1.9511	1.0873	1.0873	2.1350	2.1562	2.1562
Br3	2.8715	1.9511		2.4717	2.4717	3.8468	3.0615	3.0615
H4	2.1691	1.0873	2.4717		1.7726	2.5131	2.5138	3.0746
H5	2.1691	1.0873	2.4717	1.7726		2.5131	3.0746	2.5138
H6	1.0939	2.1350	3.8468	2.5131	2.5131		1.7704	1.7704
H7	1.0902	2.1562	3.0615	2.5138	3.0746	1.7704		1.7678
H8	1.0902	2.1562	3.0615	3.0746	2.5138	1.7704	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.632	C1	C2	H4	112.458
C1	C2	H5	112.458	C2	C1	H6	109.323
C2	C1	H7	111.230	C2	C1	H8	111.230
Br3	C2	H4	105.309	Br3	C2	H5	105.309
H4	C2	H5	109.194	H6	C1	H7	108.311
H6	C1	H8	108.311	H7	C1	H8	108.345

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

using model chemistry: PBE1PBE/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	-0.292
2	C	-0.158
3	Br	-0.144
4	H	0.126
5	H	0.126
6	H	0.106
7	H	0.118
8	H	0.118

	x	y	z	Total
	0.464	-2.112	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	5.669	-0.149	0.000
y	-0.149	8.421	0.000
z	0.000	0.000	5.224

<r²>	105.091
(<r²>)^1/2	10.251

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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