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	hartrees
Energy at 0K	-2654.730439
Energy at 298.15K
HF Energy	-2654.730439
Nuclear repulsion energy	162.412215

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'	3055	3012	32.00	63.64	0.26	0.41
2	A'	3041	2998	0.26	142.00	0.26	0.41
3	A'	2978	2936	22.92	216.26	0.08	0.15
4	A'	1473	1452	1.99	6.01	0.75	0.86
5	A'	1459	1438	0.79	7.86	0.75	0.86
6	A'	1384	1364	3.74	3.20	0.63	0.77
7	A'	1244	1226	53.79	5.06	0.54	0.70
8	A'	1056	1041	0.14	3.38	0.30	0.47
9	A'	951	938	19.33	4.02	0.72	0.83
10	A'	528	521	17.65	18.52	0.22	0.37
11	A'	279	275	2.73	3.14	0.39	0.56
12	A"	3111	3068	13.58	28.78	0.75	0.86
13	A"	3071	3028	8.81	84.03	0.75	0.86
14	A"	1455	1435	8.43	8.27	0.75	0.86
15	A"	1240	1223	0.42	1.43	0.75	0.86
16	A"	1009	995	0.08	3.56	0.75	0.86
17	A"	763	752	4.00	0.10	0.75	0.86
18	A"	253	250	0.01	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.048	0.000
C2	0.600	-1.093	0.000
Br3	0.000	0.804	0.000
H4	1.221	-1.186	0.891
H5	1.221	-1.186	-0.891
H6	-0.198	-3.080	0.000
H7	-1.198	-1.911	0.887
H8	-1.198	-1.911	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5137	2.9093	2.1817	2.1817	1.0978	1.0930	1.0930
C2	1.5137		1.9896	1.0897	1.0897	2.1405	2.1655	2.1655
Br3	2.9093	1.9896		2.4985	2.4985	3.8882	3.0973	3.0973
H4	2.1817	1.0897	2.4985		1.7818	2.5281	2.5253	3.0884
H5	2.1817	1.0897	2.4985	1.7818		2.5281	3.0884	2.5253
H6	1.0978	2.1405	3.8882	2.5281	2.5281		1.7755	1.7755
H7	1.0930	2.1655	3.0973	2.5253	3.0884	1.7755		1.7739
H8	1.0930	2.1655	3.0973	3.0884	2.5253	1.7755	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.564	C1	C2	H4	112.845
C1	C2	H5	112.845	C2	C1	H6	109.058
C2	C1	H7	111.327	C2	C1	H8	111.327
Br3	C2	H4	104.647	Br3	C2	H5	104.647
H4	C2	H5	109.678	H6	C1	H7	108.277
H6	C1	H8	108.277	H7	C1	H8	108.481

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

using model chemistry: B97D3/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	-0.242
2	C	-0.135
3	Br	-0.148
4	H	0.115
5	H	0.115
6	H	0.090
7	H	0.103
8	H	0.103

	x	y	z	Total
	0.453	-2.185	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	5.799	-0.136	0.000
y	-0.136	8.822	0.000
z	0.000	0.000	5.329

<r²>	107.314
(<r²>)^1/2	10.359

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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