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	hartrees
Energy at 0K	-2652.844077
Energy at 298.15K
HF Energy	-2652.695536
Nuclear repulsion energy	162.960714

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'	3133	3133	22.97	70.03	0.57	0.72
2	A'	3115	3115	5.05	129.72	0.12	0.22
3	A'	3051	3051	19.37	211.75	0.05	0.10
4	A'	1485	1485	1.91	3.20	0.75	0.86
5	A'	1469	1469	0.88	5.28	0.69	0.82
6	A'	1397	1397	4.99	1.62	0.60	0.75
7	A'	1269	1269	52.46	6.78	0.26	0.42
8	A'	1085	1085	0.12	4.74	0.14	0.24
9	A'	977	977	15.29	3.44	0.64	0.78
10	A'	567	567	16.74	22.06	0.17	0.30
11	A'	288	288	1.97	2.99	0.26	0.41
12	A"	3188	3188	7.92	31.67	0.75	0.86
13	A"	3151	3151	8.11	68.14	0.75	0.86
14	A"	1472	1472	9.28	5.63	0.75	0.86
15	A"	1260	1260	0.24	0.84	0.75	0.86
16	A"	1033	1033	0.09	1.26	0.75	0.86
17	A"	771	771	3.11	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	-0.576	-2.040	0.000
C2	0.601	-1.082	0.000
Br3	0.000	0.799	0.000
H4	1.223	-1.185	0.894
H5	1.223	-1.185	-0.894
H6	-0.198	-3.073	0.000
H7	-1.200	-1.899	0.890
H8	-1.200	-1.899	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5176	2.8969	2.1834	2.1834	1.1003	1.0963	1.0963
C2	1.5176		1.9754	1.0937	1.0937	2.1452	2.1690	2.1690
Br3	2.8969	1.9754		2.4967	2.4967	3.8774	3.0841	3.0841
H4	2.1834	1.0937	2.4967		1.7872	2.5265	2.5266	3.0928
H5	2.1834	1.0937	2.4967	1.7872		2.5265	3.0928	2.5266
H6	1.1003	2.1452	3.8774	2.5265	2.5265		1.7822	1.7822
H7	1.0963	2.1690	3.0841	2.5266	3.0928	1.7822		1.7803
H8	1.0963	2.1690	3.0841	3.0928	2.5266	1.7822	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.392	C1	C2	H4	112.459
C1	C2	H5	112.459	C2	C1	H6	109.018
C2	C1	H7	111.131	C2	C1	H8	111.131
Br3	C2	H4	105.232	Br3	C2	H5	105.232
H4	C2	H5	109.585	H6	C1	H7	108.455
H6	C1	H8	108.455	H7	C1	H8	108.575

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

using model chemistry: B2PLYP/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	0.959
2	C	0.503
3	Br	0.238
4	H	-0.440
5	H	-0.440
6	H	-0.396
7	H	-0.211
8	H	-0.211

	x	y	z	Total
	0.470	-2.176	0.000	2.226
CHELPG
AIM
ESP

	x	y	z
x	6.786	-0.063	-0.001
y	-0.063	9.216	0.002
z	-0.001	0.002	6.383

<r²>	107.017
(<r²>)^1/2	10.345

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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