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	hartrees
Energy at 0K	-2650.992323
Energy at 298.15K
HF Energy	-2650.992323
Nuclear repulsion energy	164.634135

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'	3111	3002	25.65	65.48	0.62	0.77
2	A'	3090	2982	5.75	110.05	0.16	0.27
3	A'	3033	2927	22.45	147.75	0.08	0.15
4	A'	1511	1458	1.24	8.74	0.74	0.85
5	A'	1494	1442	0.57	10.76	0.75	0.85
6	A'	1415	1366	2.24	4.58	0.65	0.79
7	A'	1274	1230	49.24	2.64	0.41	0.58
8	A'	1077	1039	0.09	3.94	0.30	0.46
9	A'	973	939	13.36	2.92	0.74	0.85
10	A'	581	561	14.02	16.38	0.20	0.34
11	A'	281	271	1.92	2.02	0.32	0.49
12	A"	3158	3048	14.29	20.44	0.75	0.86
13	A"	3126	3017	5.68	87.23	0.75	0.86
14	A"	1497	1444	6.79	15.28	0.75	0.86
15	A"	1268	1223	0.22	3.65	0.75	0.86
16	A"	1034	998	0.07	3.53	0.75	0.86
17	A"	767	740	3.23	0.07	0.75	0.86
18	A"	259	250	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.018	0.000
C2	0.602	-1.060	0.000
Br3	0.000	0.789	0.000
H4	1.225	-1.169	0.888
H5	1.225	-1.169	-0.888
H6	-0.206	-3.051	0.000
H7	-1.199	-1.873	0.887
H8	-1.199	-1.873	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5189	2.8653	2.1804	2.1804	1.0969	1.0931	1.0931
C2	1.5189		1.9443	1.0902	1.0902	2.1486	2.1662	2.1662
Br3	2.8653	1.9443		2.4741	2.4741	3.8449	3.0511	3.0511
H4	2.1804	1.0902	2.4741		1.7768	2.5255	2.5240	3.0856
H5	2.1804	1.0902	2.4741	1.7768		2.5255	3.0856	2.5240
H6	1.0969	2.1486	3.8449	2.5255	2.5255		1.7772	1.7772
H7	1.0931	2.1662	3.0511	2.5240	3.0856	1.7772		1.7732
H8	1.0931	2.1662	3.0511	3.0856	2.5240	1.7772	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.060	C1	C2	H4	112.333
C1	C2	H5	112.333	C2	C1	H6	109.387
C2	C1	H7	111.006	C2	C1	H8	111.006
Br3	C2	H4	105.770	Br3	C2	H5	105.770
H4	C2	H5	109.165	H6	C1	H7	108.484
H6	C1	H8	108.484	H7	C1	H8	108.402

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.415
2	C	-0.335
3	Br	-0.064
4	H	0.176
5	H	0.176
6	H	0.143
7	H	0.160
8	H	0.160

	x	y	z	Total
	0.451	-2.056	0.000	2.105
CHELPG
AIM
ESP

	x	y	z
x	5.663	-0.120	0.000
y	-0.120	7.979	0.000
z	0.000	0.000	5.364

<r²>	104.500
(<r²>)^1/2	10.223

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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