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	hartrees
Energy at 0K	-2640.602978
Energy at 298.15K
HF Energy	-2640.602978
Nuclear repulsion energy	161.148600

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	3022	24.02	58.70	0.05	0.09
2	A'	3114	3005	1.70	113.36	0.46	0.63
3	A'	3050	2943	14.64	139.76	0.10	0.18
4	A'	1566	1511	4.33	17.54	0.73	0.85
5	A'	1535	1482	4.60	17.74	0.75	0.86
6	A'	1468	1417	7.37	7.40	0.64	0.78
7	A'	1314	1268	54.82	5.26	0.63	0.78
8	A'	1088	1050	2.83	6.74	0.61	0.76
9	A'	985	951	17.99	4.53	0.75	0.86
10	A'	564	544	14.43	19.29	0.33	0.50
11	A'	287	277	2.43	3.60	0.54	0.71
12	A"	3193	3081	11.95	36.46	0.75	0.86
13	A"	3139	3029	7.98	76.23	0.75	0.86
14	A"	1553	1498	9.56	23.24	0.75	0.86
15	A"	1308	1262	0.95	8.31	0.75	0.86
16	A"	1058	1020	0.06	10.65	0.75	0.86
17	A"	792	764	7.88	1.50	0.75	0.86
18	A"	259	249	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.060	0.000
C2	0.610	-1.109	0.000
Br3	0.000	0.810	0.000
H4	1.225	-1.215	0.892
H5	1.225	-1.215	-0.892
H6	-0.219	-3.096	0.000
H7	-1.201	-1.908	0.888
H8	-1.201	-1.908	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5248	2.9288	2.1852	2.1852	1.0978	1.0933	1.0933
C2	1.5248		2.0138	1.0890	1.0890	2.1533	2.1695	2.1695
Br3	2.9288	2.0138		2.5294	2.5294	3.9127	3.1014	3.1014
H4	2.1852	1.0890	2.5294		1.7848	2.5340	2.5232	3.0880
H5	2.1852	1.0890	2.5294	1.7848		2.5340	3.0880	2.5232
H6	1.0978	2.1533	3.9127	2.5340	2.5340		1.7793	1.7793
H7	1.0933	2.1695	3.1014	2.5232	3.0880	1.7793		1.7759
H8	1.0933	2.1695	3.1014	3.0880	2.5232	1.7793	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.965	C1	C2	H4	112.379
C1	C2	H5	112.379	C2	C1	H6	109.300
C2	C1	H7	110.845	C2	C1	H8	110.845
Br3	C2	H4	105.291	Br3	C2	H5	105.291
H4	C2	H5	110.072	H6	C1	H7	108.592
H6	C1	H8	108.592	H7	C1	H8	108.609

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.550
2	C	-0.588
3	Br	0.013
4	H	0.248
5	H	0.248
6	H	0.202
7	H	0.213
8	H	0.213

	x	y	z	Total
	0.449	-2.021	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	3.689	-0.502	0.000
y	-0.502	6.934	0.000
z	0.000	0.000	3.368

<r²>	108.413
(<r²>)^1/2	10.412

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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