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	hartrees
Energy at 0K	-2653.493297
Energy at 298.15K
HF Energy	-2653.493297
Nuclear repulsion energy	162.893617

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'	3100	3100	23.19	83.76	0.09	0.16
2	A'	3085	3085	1.27	115.53	0.35	0.51
3	A'	3025	3025	19.06	222.47	0.08	0.14
4	A'	1500	1500	2.40	2.89	0.75	0.86
5	A'	1489	1489	1.18	5.66	0.71	0.83
6	A'	1415	1415	4.43	1.65	0.51	0.68
7	A'	1275	1275	52.93	8.71	0.24	0.39
8	A'	1076	1076	0.12	3.56	0.12	0.21
9	A'	972	972	17.70	3.55	0.67	0.80
10	A'	552	552	17.51	22.16	0.18	0.30
11	A'	283	283	2.30	3.31	0.25	0.40
12	A"	3156	3156	6.54	33.65	0.75	0.86
13	A"	3110	3110	8.39	66.88	0.75	0.86
14	A"	1484	1484	9.68	5.47	0.75	0.86
15	A"	1266	1266	0.20	0.71	0.75	0.86
16	A"	1032	1032	0.04	1.16	0.75	0.86
17	A"	775	775	3.50	0.01	0.75	0.86
18	A"	253	253	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.046	0.000
C2	0.597	-1.087	0.000
Br3	0.000	0.802	0.000
H4	1.216	-1.182	0.886
H5	1.216	-1.182	-0.886
H6	-0.194	-3.072	0.000
H7	-1.195	-1.913	0.883
H8	-1.195	-1.913	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5117	2.9044	2.1743	2.1743	1.0933	1.0889	1.0889
C2	1.5117		1.9812	1.0850	1.0850	2.1361	2.1615	2.1615
Br3	2.9044	1.9812		2.4897	2.4897	3.8782	3.0946	3.0946
H4	2.1743	1.0850	2.4897		1.7724	2.5185	2.5189	3.0783
H5	2.1743	1.0850	2.4897	1.7724		2.5185	3.0783	2.5189
H6	1.0933	2.1361	3.8782	2.5185	2.5185		1.7676	1.7676
H7	1.0889	2.1615	3.0946	2.5189	3.0783	1.7676		1.7665
H8	1.0889	2.1615	3.0946	3.0783	2.5189	1.7676	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.809	C1	C2	H4	112.686
C1	C2	H5	112.686	C2	C1	H6	109.114
C2	C1	H7	111.402	C2	C1	H8	111.402
Br3	C2	H4	104.778	Br3	C2	H5	104.778
H4	C2	H5	109.531	H6	C1	H7	108.199
H6	C1	H8	108.199	H7	C1	H8	108.419

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

using model chemistry: B3LYPultrafine/daug-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	-0.831
2	C	-0.049
3	Br	-0.419
4	H	0.199
5	H	0.199
6	H	0.252
7	H	0.325
8	H	0.325

	x	y	z	Total
	0.465	-2.192	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	6.838	-0.041	0.000
y	-0.041	9.345	0.000
z	0.000	0.000	6.434

<r²>	107.133
(<r²>)^1/2	10.351

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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