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	hartrees
Energy at 0K	-2653.657981
Energy at 298.15K
HF Energy	-2653.657981
Nuclear repulsion energy	164.367778

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'	3141	3011	30.97	70.72	0.51	0.68
2	A'	3124	2995	4.59	128.80	0.22	0.36
3	A'	3063	2937	21.83	162.87	0.07	0.12
4	A'	1517	1455	3.47	8.70	0.75	0.86
5	A'	1502	1440	1.70	10.93	0.73	0.84
6	A'	1424	1365	7.69	4.05	0.75	0.86
7	A'	1298	1244	58.36	3.96	0.68	0.81
8	A'	1097	1052	0.15	3.80	0.44	0.61
9	A'	989	948	17.15	4.85	0.71	0.83
10	A'	582	558	16.15	18.43	0.26	0.42
11	A'	285	273	2.06	2.15	0.51	0.68
12	A"	3193	3061	15.31	27.85	0.75	0.86
13	A"	3156	3026	8.26	93.99	0.75	0.86
14	A"	1503	1441	11.44	11.65	0.75	0.86
15	A"	1279	1226	1.01	3.57	0.75	0.86
16	A"	1050	1007	0.41	5.40	0.75	0.86
17	A"	778	745	5.72	0.23	0.75	0.86
18	A"	268	257	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.023	0.000
C2	0.596	-1.069	0.000
Br3	0.000	0.792	0.000
H4	1.218	-1.175	0.884
H5	1.218	-1.175	-0.884
H6	-0.200	-3.051	0.000
H7	-1.194	-1.887	0.882
H8	-1.194	-1.887	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5072	2.8727	2.1678	2.1678	1.0926	1.0889	1.0889
C2	1.5072		1.9546	1.0861	1.0861	2.1358	2.1567	2.1567
Br3	2.8727	1.9546		2.4770	2.4770	3.8485	3.0629	3.0629
H4	2.1678	1.0861	2.4770		1.7688	2.5122	2.5143	3.0730
H5	2.1678	1.0861	2.4770	1.7688		2.5122	3.0730	2.5143
H6	1.0926	2.1358	3.8485	2.5122	2.5122		1.7669	1.7669
H7	1.0889	2.1567	3.0629	2.5143	3.0730	1.7669		1.7648
H8	1.0889	2.1567	3.0629	3.0730	2.5143	1.7669	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.511	C1	C2	H4	112.412
C1	C2	H5	112.412	C2	C1	H6	109.441
C2	C1	H7	111.333	C2	C1	H8	111.333
Br3	C2	H4	105.509	Br3	C2	H5	105.509
H4	C2	H5	109.037	H6	C1	H7	108.182
H6	C1	H8	108.182	H7	C1	H8	108.265

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

using model chemistry: B1B95/6-311G*

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	-0.642
2	C	-0.534
3	Br	-0.066
4	H	0.267
5	H	0.267
6	H	0.227
7	H	0.241
8	H	0.241

	x	y	z	Total
	0.487	-2.117	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	4.878	-0.254	0.000
y	-0.254	7.772	0.000
z	0.000	0.000	4.456

<r²>	105.207
(<r²>)^1/2	10.257

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

using model chemistry: B1B95/6-311G*

States and conformations

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