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	hartrees
Energy at 0K	-2653.586351
Energy at 298.15K
HF Energy	-2653.586351
Nuclear repulsion energy	164.468099

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'	3132	3132	20.54	66.67	0.50	0.67
2	A'	3115	3115	3.46	126.89	0.16	0.27
3	A'	3055	3055	16.84	188.62	0.05	0.10
4	A'	1499	1499	2.67	4.90	0.75	0.85
5	A'	1488	1488	1.61	7.33	0.75	0.85
6	A'	1413	1413	6.02	1.96	0.72	0.83
7	A'	1282	1282	47.65	4.70	0.49	0.66
8	A'	1090	1090	0.11	3.85	0.22	0.36
9	A'	985	985	16.54	3.41	0.69	0.82
10	A'	586	586	14.17	17.69	0.24	0.38
11	A'	287	287	1.95	2.29	0.38	0.55
12	A"	3183	3183	7.57	25.44	0.75	0.86
13	A"	3147	3147	5.90	77.89	0.75	0.86
14	A"	1484	1484	10.37	7.76	0.75	0.86
15	A"	1269	1269	0.40	1.79	0.75	0.86
16	A"	1040	1040	0.07	2.38	0.75	0.86
17	A"	774	774	4.25	0.02	0.75	0.86
18	A"	258	258	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.024	0.000
C2	0.595	-1.068	0.000
Br3	0.000	0.792	0.000
H4	1.215	-1.170	0.885
H5	1.215	-1.170	-0.885
H6	-0.195	-3.050	0.000
H7	-1.192	-1.888	0.883
H8	-1.192	-1.888	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5070	2.8732	2.1680	2.1680	1.0924	1.0887	1.0887
C2	1.5070		1.9524	1.0858	1.0858	2.1337	2.1553	2.1553
Br3	2.8732	1.9524		2.4716	2.4716	3.8469	3.0631	3.0631
H4	2.1680	1.0858	2.4716		1.7700	2.5112	2.5124	3.0720
H5	2.1680	1.0858	2.4716	1.7700		2.5112	3.0720	2.5124
H6	1.0924	2.1337	3.8469	2.5112	2.5112		1.7678	1.7678
H7	1.0887	2.1553	3.0631	2.5124	3.0720	1.7678		1.7655
H8	1.0887	2.1553	3.0631	3.0720	2.5124	1.7678	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.663	C1	C2	H4	112.457
C1	C2	H5	112.457	C2	C1	H6	109.305
C2	C1	H7	111.248	C2	C1	H8	111.248
Br3	C2	H4	105.293	Br3	C2	H5	105.293
H4	C2	H5	109.195	H6	C1	H7	108.293
H6	C1	H8	108.293	H7	C1	H8	108.360

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.221
2	C	-0.124
3	Br	-0.161
4	H	0.121
5	H	0.121
6	H	0.079
7	H	0.092
8	H	0.092

	x	y	z	Total
	0.462	-2.122	0.000	2.171
CHELPG
AIM
ESP

	x	y	z
x	5.913	-0.132	0.000
y	-0.132	8.550	0.000
z	0.000	0.000	5.523

<r²>	105.108
(<r²>)^1/2	10.252

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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