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	hartrees
Energy at 0K	-2653.003142
Energy at 298.15K
HF Energy	-2652.790234
Nuclear repulsion energy	164.020291

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'	3131	2991	26.25	62.42	0.27	0.43
2	A'	3117	2978	0.49	129.14	0.26	0.42
3	A'	3058	2922	18.46	181.49	0.06	0.11
4	A'	1516	1449	2.19	5.08	0.75	0.86
5	A'	1503	1436	1.33	8.41	0.74	0.85
6	A'	1427	1363	4.34	1.60	0.71	0.83
7	A'	1292	1234	51.81	4.16	0.54	0.70
8	A'	1090	1042	0.06	3.63	0.23	0.38
9	A'	986	942	14.83	3.98	0.75	0.85
10	A'	577	551	14.79	18.43	0.22	0.37
11	A'	288	275	1.79	2.45	0.40	0.57
12	A"	3181	3039	8.93	27.38	0.75	0.86
13	A"	3144	3003	7.04	77.95	0.75	0.86
14	A"	1503	1436	9.04	7.72	0.75	0.86
15	A"	1280	1223	0.35	1.65	0.75	0.86
16	A"	1046	999	0.14	3.06	0.75	0.86
17	A"	781	746	3.66	0.08	0.75	0.86
18	A"	266	254	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.029	0.000
C2	0.598	-1.074	0.000
Br3	0.000	0.795	0.000
H4	1.215	-1.176	0.884
H5	1.215	-1.176	-0.884
H6	-0.200	-3.054	0.000
H7	-1.192	-1.889	0.881
H8	-1.192	-1.889	-0.881

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5101	2.8813	2.1686	2.1686	1.0903	1.0865	1.0865
C2	1.5101		1.9621	1.0830	1.0830	2.1348	2.1550	2.1550
Br3	2.8813	1.9621		2.4785	2.4785	3.8541	3.0662	3.0662
H4	2.1686	1.0830	2.4785		1.7679	2.5123	2.5105	3.0689
H5	2.1686	1.0830	2.4785	1.7679		2.5123	3.0689	2.5105
H6	1.0903	2.1348	3.8541	2.5123	2.5123		1.7655	1.7655
H7	1.0865	2.1550	3.0662	2.5105	3.0689	1.7655		1.7624
H8	1.0865	2.1550	3.0662	3.0689	2.5105	1.7655	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.494	C1	C2	H4	112.453
C1	C2	H5	112.453	C2	C1	H6	109.298
C2	C1	H7	111.135	C2	C1	H8	111.135
Br3	C2	H4	105.278	Br3	C2	H5	105.278
H4	C2	H5	109.408	H6	C1	H7	108.396
H6	C1	H8	108.396	H7	C1	H8	108.400

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.309
2	C	-0.171
3	Br	-0.144
4	H	0.135
5	H	0.135
6	H	0.112
7	H	0.121
8	H	0.121

	x	y	z	Total
	0.466	-2.097	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	5.611	-0.179	-0.000
y	-0.179	8.397	-0.001
z	-0.000	-0.001	5.170

<r²>	105.799
(<r²>)^1/2	10.286

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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