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	hartrees
Energy at 0K	-2653.382948
Energy at 298.15K
HF Energy	-2653.382948
Nuclear repulsion energy	163.408620

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'	3098	2990	27.12	73.47	0.20	0.33
2	A'	3085	2977	0.04	130.08	0.24	0.39
3	A'	3022	2917	21.07	221.68	0.07	0.13
4	A'	1509	1456	1.89	3.29	0.75	0.86
5	A'	1494	1442	0.87	5.36	0.72	0.84
6	A'	1415	1366	3.50	1.61	0.54	0.70
7	A'	1271	1227	53.44	7.03	0.26	0.41
8	A'	1076	1038	0.08	3.84	0.12	0.21
9	A'	968	935	16.44	3.38	0.69	0.82
10	A'	559	540	17.18	20.77	0.17	0.29
11	A'	275	265	2.24	2.83	0.27	0.43
12	A"	3154	3045	8.33	31.65	0.75	0.86
13	A"	3113	3004	8.68	70.78	0.75	0.86
14	A"	1492	1440	8.98	5.57	0.75	0.86
15	A"	1267	1223	0.15	0.76	0.75	0.86
16	A"	1029	993	0.06	1.22	0.75	0.86
17	A"	766	740	3.10	0.01	0.75	0.86
18	A"	251	242	0.01	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.036	0.000
C2	0.600	-1.081	0.000
Br3	0.000	0.797	0.000
H4	1.218	-1.175	0.889
H5	1.218	-1.175	-0.889
H6	-0.197	-3.064	0.000
H7	-1.196	-1.898	0.885
H8	-1.196	-1.898	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5134	2.8913	2.1778	2.1778	1.0949	1.0903	1.0903
C2	1.5134		1.9716	1.0868	1.0868	2.1374	2.1619	2.1619
Br3	2.8913	1.9716		2.4831	2.4831	3.8667	3.0786	3.0786
H4	2.1778	1.0868	2.4831		1.7771	2.5219	2.5195	3.0812
H5	2.1778	1.0868	2.4831	1.7771		2.5219	3.0812	2.5195
H6	1.0949	2.1374	3.8667	2.5219	2.5219		1.7721	1.7721
H7	1.0903	2.1619	3.0786	2.5195	3.0812	1.7721		1.7703
H8	1.0903	2.1619	3.0786	3.0812	2.5195	1.7721	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.442	C1	C2	H4	112.732
C1	C2	H5	112.732	C2	C1	H6	109.012
C2	C1	H7	111.219	C2	C1	H8	111.219
Br3	C2	H4	104.837	Br3	C2	H5	104.837
H4	C2	H5	109.689	H6	C1	H7	108.381
H6	C1	H8	108.381	H7	C1	H8	108.545

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.296
2	C	-0.169
3	Br	-0.181
4	H	0.114
5	H	0.114
6	H	0.096
7	H	0.161
8	H	0.161

	x	y	z	Total
	0.468	-2.201	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	6.756	-0.027	0.000
y	-0.027	9.245	0.000
z	0.000	0.000	6.339

<r²>	106.279
(<r²>)^1/2	10.309

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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