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	hartrees
Energy at 0K	-2653.354194
Energy at 298.15K
HF Energy	-2653.354194
Nuclear repulsion energy	163.505416

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'	3115	3000	25.54	68.96	0.49	0.66
2	A'	3099	2985	3.35	132.10	0.21	0.35
3	A'	3038	2926	18.33	176.03	0.06	0.12
4	A'	1494	1439	3.15	8.80	0.75	0.86
5	A'	1481	1427	1.71	9.14	0.73	0.84
6	A'	1407	1355	6.62	3.88	0.73	0.84
7	A'	1280	1233	57.25	4.17	0.65	0.79
8	A'	1084	1044	0.11	3.76	0.44	0.61
9	A'	979	943	18.82	4.62	0.71	0.83
10	A'	570	549	16.16	18.27	0.26	0.42
11	A'	285	275	2.33	2.39	0.50	0.67
12	A"	3169	3052	11.35	28.16	0.75	0.86
13	A"	3131	3016	7.13	90.43	0.75	0.86
14	A"	1478	1424	10.46	10.75	0.75	0.86
15	A"	1263	1217	0.90	3.04	0.75	0.86
16	A"	1036	998	0.18	5.15	0.75	0.86
17	A"	774	746	5.79	0.23	0.75	0.86
18	A"	263	253	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.038	0.000
C2	0.595	-1.077	0.000
Br3	0.000	0.798	0.000
H4	1.218	-1.177	0.888
H5	1.218	-1.177	-0.888
H6	-0.191	-3.065	0.000
H7	-1.196	-1.905	0.886
H8	-1.196	-1.905	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5112	2.8921	2.1743	2.1743	1.0959	1.0918	1.0918
C2	1.5112		1.9667	1.0889	1.0889	2.1385	2.1630	2.1630
Br3	2.8921	1.9667		2.4841	2.4841	3.8678	3.0852	3.0852
H4	2.1743	1.0889	2.4841		1.7762	2.5175	2.5207	3.0821
H5	2.1743	1.0889	2.4841	1.7762		2.5175	3.0821	2.5207
H6	1.0959	2.1385	3.8678	2.5175	2.5175		1.7721	1.7721
H7	1.0918	2.1630	3.0852	2.5207	3.0821	1.7721		1.7711
H8	1.0918	2.1630	3.0852	3.0821	2.5207	1.7721	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.858	C1	C2	H4	112.476
C1	C2	H5	112.476	C2	C1	H6	109.187
C2	C1	H7	111.377	C2	C1	H8	111.377
Br3	C2	H4	105.121	Br3	C2	H5	105.121
H4	C2	H5	109.284	H6	C1	H7	108.199
H6	C1	H8	108.199	H7	C1	H8	108.399

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

using model chemistry: B3PW91/6-311G**

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	-0.329
2	C	-0.353
3	Br	-0.093
4	H	0.178
5	H	0.178
6	H	0.130
7	H	0.144
8	H	0.144

	x	y	z	Total
	0.476	-2.153	0.000	2.205
CHELPG
AIM
ESP

	x	y	z
x	4.955	-0.241	0.000
y	-0.241	7.930	0.000
z	0.000	0.000	4.517

<r²>	106.178
(<r²>)^1/2	10.304

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

using model chemistry: B3PW91/6-311G**

States and conformations

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