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	hartrees
Energy at 0K	-2654.623965
Energy at 298.15K
HF Energy	-2654.623965
Nuclear repulsion energy	161.824377

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'	3063	3037	23.79	81.91	0.68	0.81
2	A'	3040	3014	9.57	141.20	0.13	0.23
3	A'	2980	2954	23.44	191.80	0.07	0.14
4	A'	1447	1435	1.37	11.97	0.75	0.86
5	A'	1436	1423	0.45	8.53	0.74	0.85
6	A'	1365	1353	1.73	6.12	0.67	0.81
7	A'	1229	1218	61.00	4.58	0.67	0.81
8	A'	1058	1049	0.49	4.22	0.47	0.64
9	A'	954	946	18.52	3.73	0.71	0.83
10	A'	529	525	18.51	17.01	0.26	0.41
11	A'	280	278	3.08	3.45	0.47	0.64
12	A"	3115	3089	16.76	22.97	0.75	0.86
13	A"	3083	3057	5.49	108.77	0.75	0.86
14	A"	1428	1416	7.23	14.42	0.75	0.86
15	A"	1226	1216	0.58	2.96	0.75	0.86
16	A"	997	989	0.02	6.54	0.75	0.86
17	A"	761	754	4.36	0.34	0.75	0.86
18	A"	262	260	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.053	0.000
C2	0.601	-1.095	0.000
Br3	0.000	0.806	0.000
H4	1.230	-1.190	0.899
H5	1.230	-1.190	-0.899
H6	-0.196	-3.094	0.000
H7	-1.207	-1.916	0.895
H8	-1.207	-1.916	-0.895

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5175	2.9165	2.1943	2.1943	1.1080	1.1036	1.1036
C2	1.5175		1.9939	1.1014	1.1014	2.1513	2.1775	2.1775
Br3	2.9165	1.9939		2.5111	2.5111	3.9045	3.1088	3.1088
H4	2.1943	1.1014	2.5111		1.7983	2.5424	2.5422	3.1117
H5	2.1943	1.1014	2.5111	1.7983		2.5424	3.1117	2.5422
H6	1.1080	2.1513	3.9045	2.5424	2.5424		1.7920	1.7920
H7	1.1036	2.1775	3.1088	2.5422	3.1117	1.7920		1.7907
H8	1.1036	2.1775	3.1088	3.1117	2.5422	1.7920	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.600	C1	C2	H4	112.864
C1	C2	H5	112.864	C2	C1	H6	109.049
C2	C1	H7	111.374	C2	C1	H8	111.374
Br3	C2	H4	104.732	Br3	C2	H5	104.732
H4	C2	H5	109.441	H6	C1	H7	108.248
H6	C1	H8	108.248	H7	C1	H8	108.447

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

using model chemistry: B97D3/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	-0.003
2	C	-0.110
3	Br	-0.137
4	H	0.069
5	H	0.069
6	H	0.030
7	H	0.040
8	H	0.040

	x	y	z	Total
	0.430	-2.055	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	4.898	-0.223	0.000
y	-0.223	7.848	0.000
z	0.000	0.000	4.463

<r²>	107.601
(<r²>)^1/2	10.373

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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