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	hartrees
Energy at 0K	-2653.391101
Energy at 298.15K
HF Energy	-2653.391101
Nuclear repulsion energy	163.513931

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'	3096	3096	27.72	72.90	0.21	0.35
2	A'	3083	3083	0.03	130.45	0.24	0.38
3	A'	3021	3021	21.48	221.38	0.07	0.13
4	A'	1510	1510	1.87	3.24	0.75	0.86
5	A'	1495	1495	0.87	5.45	0.72	0.84
6	A'	1417	1417	3.36	1.54	0.54	0.70
7	A'	1272	1272	53.17	7.04	0.25	0.40
8	A'	1076	1076	0.08	3.90	0.12	0.21
9	A'	969	969	16.29	3.34	0.69	0.82
10	A'	561	561	17.08	20.61	0.17	0.29
11	A'	276	276	2.21	2.83	0.26	0.42
12	A"	3152	3152	8.75	31.34	0.75	0.86
13	A"	3111	3111	8.81	70.47	0.75	0.86
14	A"	1493	1493	8.85	5.48	0.75	0.86
15	A"	1268	1268	0.15	0.76	0.75	0.86
16	A"	1030	1030	0.07	1.16	0.75	0.86
17	A"	767	767	3.08	0.01	0.75	0.86
18	A"	252	252	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.035	0.000
C2	0.599	-1.079	0.000
Br3	0.000	0.797	0.000
H4	1.218	-1.175	0.888
H5	1.218	-1.175	-0.888
H6	-0.197	-3.062	0.000
H7	-1.195	-1.897	0.885
H8	-1.195	-1.897	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5133	2.8898	2.1769	2.1769	1.0942	1.0897	1.0897
C2	1.5133		1.9697	1.0862	1.0862	2.1370	2.1613	2.1613
Br3	2.8898	1.9697		2.4815	2.4815	3.8645	3.0773	3.0773
H4	2.1769	1.0862	2.4815		1.7757	2.5206	2.5186	3.0798
H5	2.1769	1.0862	2.4815	1.7757		2.5206	3.0798	2.5186
H6	1.0942	2.1370	3.8645	2.5206	2.5206		1.7710	1.7710
H7	1.0897	2.1613	3.0773	2.5186	3.0798	1.7710		1.7692
H8	1.0897	2.1613	3.0773	3.0798	2.5186	1.7710	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.463	C1	C2	H4	112.706
C1	C2	H5	112.706	C2	C1	H6	109.023
C2	C1	H7	111.216	C2	C1	H8	111.216
Br3	C2	H4	104.874	Br3	C2	H5	104.874
H4	C2	H5	109.654	H6	C1	H7	108.378
H6	C1	H8	108.378	H7	C1	H8	108.544

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.176
2	C	-0.552
3	Br	-0.194
4	H	0.378
5	H	0.378
6	H	0.397
7	H	0.385
8	H	0.385

	x	y	z	Total
	0.468	-2.189	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	6.772	-0.026	0.000
y	-0.026	9.248	0.000
z	0.000	0.000	6.355

<r²>	106.172
(<r²>)^1/2	10.304

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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