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	hartrees
Energy at 0K	-2653.538627
Energy at 298.15K
HF Energy	-2653.538627
Nuclear repulsion energy	163.944668

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'	3134	2998	24.93	69.96	0.51	0.68
2	A'	3117	2982	4.00	129.26	0.20	0.34
3	A'	3055	2923	18.06	170.74	0.06	0.11
4	A'	1502	1437	3.11	8.59	0.75	0.86
5	A'	1489	1425	1.73	9.15	0.72	0.84
6	A'	1415	1353	6.83	3.73	0.74	0.85
7	A'	1289	1233	57.08	3.98	0.66	0.79
8	A'	1093	1046	0.10	3.77	0.43	0.60
9	A'	986	944	18.08	4.59	0.72	0.83
10	A'	580	555	16.05	18.21	0.26	0.42
11	A'	288	275	2.23	2.26	0.51	0.67
12	A"	3187	3049	11.07	28.09	0.75	0.86
13	A"	3150	3013	7.06	88.99	0.75	0.86
14	A"	1486	1422	10.51	10.65	0.75	0.86
15	A"	1271	1216	0.90	3.08	0.75	0.86
16	A"	1043	998	0.19	5.04	0.75	0.86
17	A"	777	744	5.68	0.22	0.75	0.86
18	A"	265	253	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.032	0.000
C2	0.595	-1.072	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.174	0.887
H5	1.216	-1.174	-0.887
H6	-0.192	-3.058	0.000
H7	-1.194	-1.898	0.884
H8	-1.194	-1.898	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5093	2.8835	2.1711	2.1711	1.0943	1.0904	1.0904
C2	1.5093		1.9600	1.0875	1.0875	2.1362	2.1596	2.1596
Br3	2.8835	1.9600		2.4786	2.4786	3.8582	3.0754	3.0754
H4	2.1711	1.0875	2.4786		1.7737	2.5140	2.5166	3.0774
H5	2.1711	1.0875	2.4786	1.7737		2.5140	3.0774	2.5166
H6	1.0943	2.1362	3.8582	2.5140	2.5140		1.7702	1.7702
H7	1.0904	2.1596	3.0754	2.5166	3.0774	1.7702		1.7687
H8	1.0904	2.1596	3.0754	3.0774	2.5166	1.7702	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.779	C1	C2	H4	112.438
C1	C2	H5	112.438	C2	C1	H6	109.229
C2	C1	H7	111.323	C2	C1	H8	111.323
Br3	C2	H4	105.217	Br3	C2	H5	105.217
H4	C2	H5	109.265	H6	C1	H7	108.237
H6	C1	H8	108.237	H7	C1	H8	108.392

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

using model chemistry: mPW1PW91/6-311G**

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	-0.331
2	C	-0.355
3	Br	-0.092
4	H	0.179
5	H	0.179
6	H	0.130
7	H	0.145
8	H	0.145

	x	y	z	Total
	0.481	-2.145	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	4.930	-0.244	0.000
y	-0.244	7.858	0.000
z	0.000	0.000	4.498

<r²>	105.685
(<r²>)^1/2	10.280

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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