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	hartrees
Energy at 0K	-2653.503536
Energy at 298.15K
HF Energy	-2653.503536
Nuclear repulsion energy	164.328864

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'	3129	3129	22.32	73.55	0.48	0.65
2	A'	3112	3112	3.63	121.04	0.15	0.26
3	A'	3052	3052	17.12	185.79	0.04	0.08
4	A'	1503	1503	2.65	4.44	0.75	0.86
5	A'	1493	1493	2.00	5.80	0.73	0.85
6	A'	1421	1421	6.02	1.31	0.68	0.81
7	A'	1293	1293	47.85	4.84	0.41	0.58
8	A'	1089	1089	0.19	3.62	0.15	0.27
9	A'	989	989	15.70	3.33	0.72	0.84
10	A'	594	594	13.94	19.02	0.21	0.34
11	A'	293	293	1.68	2.42	0.32	0.49
12	A"	3180	3180	7.13	28.88	0.75	0.86
13	A"	3141	3141	7.57	70.87	0.75	0.86
14	A"	1491	1491	10.31	6.17	0.75	0.86
15	A"	1274	1274	0.31	1.20	0.75	0.86
16	A"	1047	1047	0.04	1.55	0.75	0.86
17	A"	780	780	4.06	0.01	0.75	0.86
18	A"	256	256	0.01	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.029	0.000
C2	0.595	-1.066	0.000
Br3	0.000	0.793	0.000
H4	1.215	-1.172	0.884
H5	1.215	-1.172	-0.884
H6	-0.191	-3.052	0.000
H7	-1.192	-1.894	0.883
H8	-1.192	-1.894	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5113	2.8789	2.1684	2.1684	1.0913	1.0883	1.0883
C2	1.5113		1.9520	1.0851	1.0851	2.1355	2.1583	2.1583
Br3	2.8789	1.9520		2.4736	2.4736	3.8497	3.0694	3.0694
H4	2.1684	1.0851	2.4736		1.7687	2.5082	2.5128	3.0720
H5	2.1684	1.0851	2.4736	1.7687		2.5082	3.0720	2.5128
H6	1.0913	2.1355	3.8497	2.5082	2.5082		1.7672	1.7672
H7	1.0883	2.1583	3.0694	2.5128	3.0720	1.7672		1.7658
H8	1.0883	2.1583	3.0694	3.0720	2.5128	1.7672	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.827	C1	C2	H4	112.222
C1	C2	H5	112.222	C2	C1	H6	109.215
C2	C1	H7	111.204	C2	C1	H8	111.204
Br3	C2	H4	105.483	Br3	C2	H5	105.483
H4	C2	H5	109.173	H6	C1	H7	108.350
H6	C1	H8	108.350	H7	C1	H8	108.432

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.005
2	C	-0.023
3	Br	-0.130
4	H	0.047
5	H	0.047
6	H	0.004
7	H	0.025
8	H	0.025

	x	y	z	Total
	0.469	-2.127	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	6.202	-0.112	0.000
y	-0.112	8.761	0.000
z	0.000	0.000	5.791

<r²>	105.365
(<r²>)^1/2	10.265

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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