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	hartrees
Energy at 0K	-2652.950369
Energy at 298.15K
HF Energy	-2652.745681
Nuclear repulsion energy	163.919262

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'	3131	3131	24.36	62.64	0.40	0.57
2	A'	3116	3116	1.94	128.83	0.20	0.33
3	A'	3056	3056	18.18	185.12	0.06	0.10
4	A'	1512	1512	2.18	4.76	0.75	0.85
5	A'	1500	1500	1.23	7.94	0.74	0.85
6	A'	1425	1425	4.26	1.42	0.74	0.85
7	A'	1290	1290	50.91	4.77	0.50	0.67
8	A'	1088	1088	0.07	4.23	0.20	0.33
9	A'	984	984	14.72	3.74	0.74	0.85
10	A'	577	577	14.81	18.72	0.24	0.39
11	A'	288	288	1.81	2.48	0.37	0.54
12	A"	3184	3184	8.27	28.66	0.75	0.86
13	A"	3146	3146	7.06	74.71	0.75	0.86
14	A"	1498	1498	9.32	7.86	0.75	0.86
15	A"	1278	1278	0.31	1.86	0.75	0.86
16	A"	1044	1044	0.16	2.50	0.75	0.86
17	A"	780	780	3.38	0.03	0.75	0.86
18	A"	261	261	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.031	0.000
C2	0.598	-1.074	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.176	0.885
H5	1.216	-1.176	-0.885
H6	-0.199	-3.057	0.000
H7	-1.193	-1.892	0.882
H8	-1.193	-1.892	-0.882

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5118	2.8834	2.1711	2.1711	1.0913	1.0875	1.0875
C2	1.5118		1.9626	1.0842	1.0842	2.1366	2.1575	2.1575
Br3	2.8834	1.9626		2.4794	2.4794	3.8567	3.0694	3.0694
H4	2.1711	1.0842	2.4794		1.7696	2.5145	2.5135	3.0724
H5	2.1711	1.0842	2.4794	1.7696		2.5145	3.0724	2.5135
H6	1.0913	2.1366	3.8567	2.5145	2.5145		1.7669	1.7669
H7	1.0875	2.1575	3.0694	2.5135	3.0724	1.7669		1.7643
H8	1.0875	2.1575	3.0694	3.0724	2.5135	1.7669	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.523	C1	C2	H4	112.460
C1	C2	H5	112.460	C2	C1	H6	109.265
C2	C1	H7	111.155	C2	C1	H8	111.155
Br3	C2	H4	105.264	Br3	C2	H5	105.264
H4	C2	H5	109.387	H6	C1	H7	108.382
H6	C1	H8	108.382	H7	C1	H8	108.418

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.230
2	C	-0.136
3	Br	-0.150
4	H	0.123
5	H	0.123
6	H	0.083
7	H	0.093
8	H	0.093

	x	y	z	Total
	0.466	-2.106	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	5.890	-0.159	-0.000
y	-0.159	8.562	-0.001
z	-0.000	-0.001	5.501

<r²>	105.925
(<r²>)^1/2	10.292

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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