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	hartrees
Energy at 0K	-2653.334683
Energy at 298.15K
HF Energy	-2653.334683
Nuclear repulsion energy	160.507232

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'	3029	3029	27.54	74.17	0.20	0.34
2	A'	3017	3017	0.04	139.93	0.25	0.40
3	A'	2951	2951	21.15	258.44	0.09	0.16
4	A'	1435	1435	1.99	3.78	0.75	0.86
5	A'	1416	1416	0.57	5.06	0.73	0.84
6	A'	1346	1346	4.39	3.18	0.51	0.68
7	A'	1208	1208	54.18	8.94	0.23	0.38
8	A'	1036	1036	0.43	3.66	0.15	0.26
9	A'	933	933	19.82	4.34	0.56	0.72
10	A'	515	515	18.82	22.76	0.17	0.29
11	A'	272	272	2.79	3.95	0.24	0.39
12	A"	3091	3091	8.92	36.97	0.75	0.86
13	A"	3049	3049	9.41	72.60	0.75	0.86
14	A"	1417	1417	8.99	6.17	0.75	0.86
15	A"	1211	1211	0.24	0.64	0.75	0.86
16	A"	985	985	0.04	1.51	0.75	0.86
17	A"	746	746	3.31	0.01	0.75	0.86
18	A"	245	245	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	-2.072	0.000
C2	0.604	-1.111	0.000
Br3	0.000	0.814	0.000
H4	1.229	-1.203	0.901
H5	1.229	-1.203	-0.901
H6	-0.193	-3.111	0.000
H7	-1.208	-1.938	0.896
H8	-1.208	-1.938	-0.896

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5253	2.9441	2.1996	2.1996	1.1084	1.1031	1.1031
C2	1.5253		2.0174	1.1000	1.1000	2.1537	2.1848	2.1848
Br3	2.9441	2.0174		2.5281	2.5281	3.9301	3.1364	3.1364
H4	2.1996	1.1000	2.5281		1.8010	2.5447	2.5458	3.1161
H5	2.1996	1.1000	2.5281	1.8010		2.5447	3.1161	2.5458
H6	1.1084	2.1537	3.9301	2.5447	2.5447		1.7918	1.7918
H7	1.1031	2.1848	3.1364	2.5458	3.1161	1.7918		1.7928
H8	1.1031	2.1848	3.1364	3.1161	2.5458	1.7918	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.658	C1	C2	H4	112.825
C1	C2	H5	112.825	C2	C1	H6	108.693
C2	C1	H7	111.437	C2	C1	H8	111.437
Br3	C2	H4	104.501	Br3	C2	H5	104.501
H4	C2	H5	109.901	H6	C1	H7	108.235
H6	C1	H8	108.235	H7	C1	H8	108.701

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

using model chemistry: BLYP/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	1.348
2	C	0.956
3	Br	0.194
4	H	-0.617
5	H	-0.617
6	H	-0.557
7	H	-0.353
8	H	-0.353

	x	y	z	Total
	0.450	-2.231	0.000	2.276
CHELPG
AIM
ESP

	x	y	z
x	7.207	-0.005	0.000
y	-0.005	9.917	0.000
z	0.000	0.000	6.774

<r²>	109.866
(<r²>)^1/2	10.482

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

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