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	hartrees
Energy at 0K	-2653.631461
Energy at 298.15K
HF Energy	-2653.631461
Nuclear repulsion energy	164.399228

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'	3128	2997	20.48	69.98	0.45	0.62
2	A'	3112	2982	2.52	126.60	0.15	0.26
3	A'	3052	2924	16.92	208.50	0.05	0.10
4	A'	1498	1435	2.62	3.04	0.75	0.86
5	A'	1486	1424	1.57	5.13	0.72	0.84
6	A'	1410	1351	6.04	1.53	0.55	0.71
7	A'	1280	1226	47.47	6.75	0.27	0.42
8	A'	1089	1043	0.12	3.63	0.13	0.22
9	A'	983	942	16.75	3.19	0.63	0.77
10	A'	585	560	14.55	19.59	0.17	0.29
11	A'	286	274	1.95	2.56	0.27	0.43
12	A"	3180	3046	6.15	27.18	0.75	0.86
13	A"	3142	3011	6.24	70.74	0.75	0.86
14	A"	1482	1420	10.56	5.27	0.75	0.86
15	A"	1269	1215	0.26	0.77	0.75	0.86
16	A"	1039	995	0.02	1.12	0.75	0.86
17	A"	774	741	3.96	0.01	0.75	0.86
18	A"	255	244	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.025	0.000
C2	0.595	-1.069	0.000
Br3	0.000	0.792	0.000
H4	1.215	-1.170	0.885
H5	1.215	-1.170	-0.885
H6	-0.194	-3.051	0.000
H7	-1.192	-1.889	0.883
H8	-1.192	-1.889	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5070	2.8745	2.1682	2.1682	1.0923	1.0886	1.0886
C2	1.5070		1.9538	1.0856	1.0856	2.1332	2.1554	2.1554
Br3	2.8745	1.9538		2.4722	2.4722	3.8480	3.0644	3.0644
H4	2.1682	1.0856	2.4722		1.7703	2.5112	2.5125	3.0721
H5	2.1682	1.0856	2.4722	1.7703		2.5112	3.0721	2.5125
H6	1.0923	2.1332	3.8480	2.5112	2.5112		1.7678	1.7678
H7	1.0886	2.1554	3.0644	2.5125	3.0721	1.7678		1.7655
H8	1.0886	2.1554	3.0644	3.0721	2.5125	1.7678	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.665	C1	C2	H4	112.480
C1	C2	H5	112.480	C2	C1	H6	109.263
C2	C1	H7	111.254	C2	C1	H8	111.254
Br3	C2	H4	105.244	Br3	C2	H5	105.244
H4	C2	H5	109.237	H6	C1	H7	108.305
H6	C1	H8	108.305	H7	C1	H8	108.368

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

using model chemistry: mPW1PW91/aug-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	-0.596
2	C	-0.364
3	Br	-0.116
4	H	0.200
5	H	0.200
6	H	0.188
7	H	0.244
8	H	0.244

	x	y	z	Total
	0.462	-2.140	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	6.659	-0.034	0.000
y	-0.034	9.029	0.000
z	0.000	0.000	6.258

<r²>	105.237
(<r²>)^1/2	10.259

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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