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	hartrees
Energy at 0K	-2653.399124
Energy at 298.15K
HF Energy	-2653.399124
Nuclear repulsion energy	163.832576

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'	3128	2992	26.22	76.63	0.53	0.69
2	A'	3110	2975	5.71	123.19	0.19	0.33
3	A'	3049	2917	18.95	156.42	0.04	0.08
4	A'	1504	1439	3.07	9.30	0.75	0.86
5	A'	1493	1428	1.99	9.02	0.71	0.83
6	A'	1421	1359	6.78	3.21	0.75	0.86
7	A'	1299	1242	56.65	3.59	0.65	0.79
8	A'	1090	1043	0.26	3.90	0.39	0.56
9	A'	989	946	16.50	4.70	0.74	0.85
10	A'	590	565	15.58	18.87	0.26	0.42
11	A'	294	281	1.94	2.29	0.50	0.67
12	A"	3180	3041	11.78	31.54	0.75	0.86
13	A"	3141	3004	8.50	86.66	0.75	0.86
14	A"	1491	1426	10.41	10.96	0.75	0.86
15	A"	1274	1219	0.85	3.52	0.75	0.86
16	A"	1050	1004	0.20	4.83	0.75	0.86
17	A"	782	748	5.23	0.23	0.75	0.86
18	A"	263	252	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.035	0.000
C2	0.596	-1.070	0.000
Br3	0.000	0.796	0.000
H4	1.217	-1.176	0.887
H5	1.217	-1.176	-0.887
H6	-0.190	-3.061	0.000
H7	-1.195	-1.901	0.886
H8	-1.195	-1.901	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5146	2.8877	2.1733	2.1733	1.0944	1.0914	1.0914
C2	1.5146		1.9584	1.0882	1.0882	2.1400	2.1640	2.1640
Br3	2.8877	1.9584		2.4814	2.4814	3.8608	3.0797	3.0797
H4	2.1733	1.0882	2.4814		1.7743	2.5131	2.5188	3.0801
H5	2.1733	1.0882	2.4814	1.7743		2.5131	3.0801	2.5188
H6	1.0944	2.1400	3.8608	2.5131	2.5131		1.7721	1.7721
H7	1.0914	2.1640	3.0797	2.5188	3.0801	1.7721		1.7710
H8	1.0914	2.1640	3.0797	3.0801	2.5188	1.7721	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.864	C1	C2	H4	112.186
C1	C2	H5	112.186	C2	C1	H6	109.155
C2	C1	H7	111.241	C2	C1	H8	111.241
Br3	C2	H4	105.481	Br3	C2	H5	105.481
H4	C2	H5	109.216	H6	C1	H7	108.331
H6	C1	H8	108.331	H7	C1	H8	108.453

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

using model chemistry: wB97X-D/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	-0.319
2	C	-0.337
3	Br	-0.092
4	H	0.172
5	H	0.172
6	H	0.126
7	H	0.139
8	H	0.139

	x	y	z	Total
	0.481	-2.124	0.000	2.178
CHELPG
AIM
ESP

	x	y	z
x	4.943	-0.273	0.000
y	-0.273	7.828	0.000
z	0.000	0.000	4.530

<r²>	105.889
(<r²>)^1/2	10.290

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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