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	hartrees
Energy at 0K	-2652.966994
Energy at 298.15K
HF Energy	-2652.966994
Nuclear repulsion energy	163.951396

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'	3139	3139	17.95	76.16	0.64	0.78
2	A'	3114	3114	6.87	128.14	0.09	0.17
3	A'	3052	3052	17.35	214.71	0.05	0.09
4	A'	1469	1469	2.40	3.50	0.75	0.86
5	A'	1453	1453	1.23	4.47	0.72	0.84
6	A'	1383	1383	7.81	2.33	0.57	0.73
7	A'	1259	1259	47.18	6.08	0.27	0.43
8	A'	1092	1092	0.26	4.07	0.16	0.27
9	A'	977	977	16.77	3.30	0.53	0.69
10	A'	582	582	15.41	19.73	0.17	0.29
11	A'	289	289	2.03	2.61	0.26	0.41
12	A"	3189	3189	7.24	26.88	0.75	0.86
13	A"	3156	3156	6.17	74.59	0.75	0.86
14	A"	1453	1453	10.61	5.56	0.75	0.86
15	A"	1250	1250	0.33	0.83	0.75	0.86
16	A"	1027	1027	0.03	1.23	0.75	0.86
17	A"	765	765	3.93	0.01	0.75	0.86
18	A"	259	259	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.027	0.000
C2	0.596	-1.071	0.000
Br3	0.000	0.794	0.000
H4	1.221	-1.175	0.893
H5	1.221	-1.175	-0.893
H6	-0.193	-3.060	0.000
H7	-1.198	-1.890	0.890
H8	-1.198	-1.890	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5097	2.8784	2.1766	2.1766	1.1002	1.0965	1.0965
C2	1.5097		1.9580	1.0944	1.0944	2.1395	2.1634	2.1634
Br3	2.8784	1.9580		2.4828	2.4828	3.8585	3.0702	3.0702
H4	2.1766	1.0944	2.4828		1.7854	2.5194	2.5219	3.0883
H5	2.1766	1.0944	2.4828	1.7854		2.5194	3.0883	2.5219
H6	1.1002	2.1395	3.8585	2.5194	2.5194		1.7810	1.7810
H7	1.0965	2.1634	3.0702	2.5219	3.0883	1.7810		1.7797
H8	1.0965	2.1634	3.0702	3.0883	2.5219	1.7810	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.552	C1	C2	H4	112.428
C1	C2	H5	112.428	C2	C1	H6	109.111
C2	C1	H7	111.230	C2	C1	H8	111.230
Br3	C2	H4	105.325	Br3	C2	H5	105.325
H4	C2	H5	109.310	H6	C1	H7	108.340
H6	C1	H8	108.340	H7	C1	H8	108.502

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	0.666
2	C	0.226
3	Br	0.262
4	H	-0.326
5	H	-0.326
6	H	-0.293
7	H	-0.104
8	H	-0.104

	x	y	z	Total
	0.465	-2.168	0.000	2.218
CHELPG
AIM
ESP

	x	y	z
x	6.759	-0.035	0.000
y	-0.035	9.119	0.000
z	0.000	0.000	6.358

<r²>	105.701
(<r²>)^1/2	10.281

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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