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	hartrees
Energy at 0K	-495.676369
Energy at 298.15K
HF Energy	-495.465707
Nuclear repulsion energy	127.737811

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'	3130	3130	26.31	61.71	0.26	0.41
2	A'	3116	3116	0.39	128.30	0.27	0.42
3	A'	3057	3057	18.56	181.74	0.06	0.12
4	A'	1516	1516	2.13	5.16	0.75	0.86
5	A'	1503	1503	1.21	7.87	0.74	0.85
6	A'	1426	1426	4.52	1.68	0.71	0.83
7	A'	1290	1290	52.33	4.30	0.54	0.70
8	A'	1090	1090	0.03	3.62	0.24	0.38
9	A'	986	986	14.80	3.89	0.74	0.85
10	A'	576	576	14.50	18.44	0.22	0.36
11	A'	287	287	1.72	2.61	0.38	0.55
12	A"	3181	3181	8.94	27.57	0.75	0.86
13	A"	3143	3143	7.11	77.21	0.75	0.86
14	A"	1502	1502	9.23	7.90	0.75	0.86
15	A"	1279	1279	0.32	1.60	0.75	0.86
16	A"	1043	1043	0.16	3.15	0.75	0.86
17	A"	782	782	3.56	0.08	0.75	0.86
18	A"	265	265	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.028	0.000
C2	0.598	-1.075	0.000
Br3	0.000	0.794	0.000
H4	1.215	-1.176	0.884
H5	1.215	-1.176	-0.884
H6	-0.202	-3.054	0.000
H7	-1.192	-1.888	0.881
H8	-1.192	-1.888	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5098	2.8802	2.1689	2.1689	1.0904	1.0865	1.0865
C2	1.5098		1.9623	1.0831	1.0831	2.1350	2.1548	2.1548
Br3	2.8802	1.9623		2.4780	2.4780	3.8537	3.0648	3.0648
H4	2.1689	1.0831	2.4780		1.7685	2.5137	2.5106	3.0692
H5	2.1689	1.0831	2.4780	1.7685		2.5137	3.0692	2.5106
H6	1.0904	2.1350	3.8537	2.5137	2.5137		1.7654	1.7654
H7	1.0865	2.1548	3.0648	2.5106	3.0692	1.7654		1.7625
H8	1.0865	2.1548	3.0648	3.0692	2.5106	1.7654	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.434	C1	C2	H4	112.502
C1	C2	H5	112.502	C2	C1	H6	109.328
C2	C1	H7	111.136	C2	C1	H8	111.136
Br3	C2	H4	105.228	Br3	C2	H5	105.228
H4	C2	H5	109.456	H6	C1	H7	108.377
H6	C1	H8	108.377	H7	C1	H8	108.403

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

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	-0.282
2	C	-0.170
3	Br	-0.141
4	H	0.132
5	H	0.132
6	H	0.103
7	H	0.113
8	H	0.113

	x	y	z
x	5.703	-0.151	-0.000
y	-0.151	8.371	-0.001
z	-0.000	-0.001	5.291

<r²>	99.183
(<r²>)^1/2	9.959

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

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