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	hartrees
Energy at 0K	-2654.640578
Energy at 298.15K
HF Energy	-2654.640578
Nuclear repulsion energy	161.973144

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'	3053	3053	44.48	60.33	0.30	0.46
2	A'	3039	3039	0.60	144.32	0.29	0.45
3	A'	2975	2975	28.93	193.83	0.10	0.19
4	A'	1490	1490	3.00	9.23	0.75	0.86
5	A'	1473	1473	0.99	10.84	0.73	0.85
6	A'	1397	1397	5.47	4.96	0.73	0.85
7	A'	1261	1261	64.83	5.14	0.65	0.79
8	A'	1064	1064	0.13	4.15	0.51	0.67
9	A'	956	956	20.02	4.83	0.70	0.83
10	A'	526	526	19.09	18.99	0.27	0.42
11	A'	280	280	2.99	3.03	0.48	0.65
12	A"	3111	3111	23.43	29.64	0.75	0.86
13	A"	3071	3071	11.30	96.84	0.75	0.86
14	A"	1474	1474	10.26	11.90	0.75	0.86
15	A"	1251	1251	0.97	3.15	0.75	0.86
16	A"	1021	1021	0.40	6.14	0.75	0.86
17	A"	768	768	5.42	0.31	0.75	0.86
18	A"	263	263	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.053	0.000
C2	0.601	-1.097	0.000
Br3	0.000	0.806	0.000
H4	1.225	-1.194	0.892
H5	1.225	-1.194	-0.892
H6	-0.201	-3.087	0.000
H7	-1.202	-1.917	0.888
H8	-1.202	-1.917	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5162	2.9160	2.1849	2.1849	1.1003	1.0953	1.0953
C2	1.5162		1.9958	1.0922	1.0922	2.1458	2.1710	2.1710
Br3	2.9160	1.9958		2.5089	2.5089	3.8983	3.1060	3.1060
H4	2.1849	1.0922	2.5089		1.7835	2.5321	2.5320	3.0950
H5	2.1849	1.0922	2.5089	1.7835		2.5321	3.0950	2.5320
H6	1.1003	2.1458	3.8983	2.5321	2.5321		1.7778	1.7778
H7	1.0953	2.1710	3.1060	2.5320	3.0950	1.7778		1.7765
H8	1.0953	2.1710	3.1060	3.0950	2.5320	1.7778	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.530	C1	C2	H4	112.772
C1	C2	H5	112.772	C2	C1	H6	109.154
C2	C1	H7	111.453	C2	C1	H8	111.453
Br3	C2	H4	104.866	Br3	C2	H5	104.866
H4	C2	H5	109.458	H6	C1	H7	108.140
H6	C1	H8	108.140	H7	C1	H8	108.391

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

using model chemistry: B97D3/6-311G*

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	-0.593
2	C	-0.480
3	Br	-0.084
4	H	0.249
5	H	0.249
6	H	0.211
7	H	0.225
8	H	0.225

	x	y	z	Total
	0.481	-2.199	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	4.998	-0.232	0.000
y	-0.232	8.162	0.000
z	0.000	0.000	4.550

<r²>	107.779
(<r²>)^1/2	10.382

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

using model chemistry: B97D3/6-311G*

States and conformations

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