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	hartrees
Energy at 0K	-2652.873969
Energy at 298.15K
HF Energy	-2652.873969
Nuclear repulsion energy	162.901575

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'	3036	3036	19.45	69.39	0.51	0.67
2	A'	3019	3019	2.47	129.33	0.15	0.25
3	A'	2962	2962	17.15	221.28	0.07	0.14
4	A'	1448	1448	3.00	3.66	0.75	0.85
5	A'	1434	1434	1.48	5.42	0.71	0.83
6	A'	1358	1358	6.20	2.17	0.54	0.70
7	A'	1224	1224	44.96	7.02	0.27	0.42
8	A'	1051	1051	0.36	3.16	0.16	0.28
9	A'	947	947	19.38	3.96	0.50	0.67
10	A'	551	551	14.13	18.62	0.17	0.29
11	A'	276	276	2.22	2.98	0.27	0.43
12	A"	3086	3086	7.33	23.99	0.75	0.86
13	A"	3051	3051	5.43	80.00	0.75	0.86
14	A"	1431	1431	11.05	5.56	0.75	0.86
15	A"	1220	1220	0.26	0.78	0.75	0.86
16	A"	995	995	0.03	1.45	0.75	0.86
17	A"	749	749	4.03	0.01	0.75	0.86
18	A"	249	249	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.042	0.000
C2	0.598	-1.084	0.000
Br3	0.000	0.800	0.000
H4	1.223	-1.179	0.893
H5	1.223	-1.179	-0.893
H6	-0.194	-3.077	0.000
H7	-1.201	-1.909	0.890
H8	-1.201	-1.909	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5130	2.8997	2.1838	2.1838	1.1015	1.0972	1.0972
C2	1.5130		1.9764	1.0945	1.0945	2.1448	2.1697	2.1697
Br3	2.8997	1.9764		2.4922	2.4922	3.8819	3.0939	3.0939
H4	2.1838	1.0945	2.4922		1.7862	2.5316	2.5317	3.0964
H5	2.1838	1.0945	2.4922	1.7862		2.5316	3.0964	2.5317
H6	1.1015	2.1448	3.8819	2.5316	2.5316		1.7801	1.7801
H7	1.0972	2.1697	3.0939	2.5317	3.0964	1.7801		1.7791
H8	1.0972	2.1697	3.0939	3.0964	2.5317	1.7801	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.711	C1	C2	H4	112.764
C1	C2	H5	112.764	C2	C1	H6	109.225
C2	C1	H7	111.460	C2	C1	H8	111.460
Br3	C2	H4	104.826	Br3	C2	H5	104.826
H4	C2	H5	109.369	H6	C1	H7	108.119
H6	C1	H8	108.119	H7	C1	H8	108.343

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.264
2	C	-0.321
3	Br	-0.135
4	H	0.155
5	H	0.155
6	H	0.128
7	H	0.141
8	H	0.141

	x	y	z	Total
	0.439	-2.128	0.000	2.173
CHELPG
AIM
ESP

	x	y	z
x	6.781	-0.007	0.000
y	-0.007	9.373	0.000
z	0.000	0.000	6.385

<r²>	107.007
(<r²>)^1/2	10.344

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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