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	hartrees
Energy at 0K	-2650.959583
Energy at 298.15K
HF Energy	-2650.959583
Nuclear repulsion energy	164.319724

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'	3163	3006	17.10	71.20	0.65	0.79
2	A'	3141	2985	6.34	111.70	0.17	0.29
3	A'	3082	2929	14.96	141.84	0.05	0.10
4	A'	1515	1440	2.16	12.63	0.74	0.85
5	A'	1503	1429	0.87	12.92	0.75	0.85
6	A'	1424	1354	5.35	6.48	0.70	0.82
7	A'	1294	1230	54.39	2.57	0.67	0.80
8	A'	1099	1044	0.20	4.90	0.41	0.58
9	A'	990	941	13.68	4.49	0.73	0.85
10	A'	594	565	16.53	17.84	0.26	0.41
11	A'	296	281	2.23	2.16	0.39	0.57
12	A"	3212	3053	8.40	31.13	0.75	0.86
13	A"	3178	3021	5.55	85.34	0.75	0.86
14	A"	1501	1426	8.61	19.43	0.75	0.86
15	A"	1275	1212	0.47	5.92	0.75	0.86
16	A"	1046	994	0.07	5.88	0.75	0.86
17	A"	774	736	3.84	0.28	0.75	0.86
18	A"	262	249	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.018	0.000
C2	0.604	-1.070	0.000
Br3	0.000	0.790	0.000
H4	1.224	-1.175	0.889
H5	1.224	-1.175	-0.889
H6	-0.218	-3.052	0.000
H7	-1.197	-1.864	0.885
H8	-1.197	-1.864	-0.885

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5144	2.8673	2.1781	2.1781	1.0946	1.0916	1.0916
C2	1.5144		1.9565	1.0887	1.0887	2.1458	2.1581	2.1581
Br3	2.8673	1.9565		2.4798	2.4798	3.8490	3.0436	3.0436
H4	2.1781	1.0887	2.4798		1.7787	2.5288	2.5166	3.0793
H5	2.1781	1.0887	2.4798	1.7787		2.5288	3.0793	2.5166
H6	1.0946	2.1458	3.8490	2.5288	2.5288		1.7756	1.7756
H7	1.0916	2.1581	3.0436	2.5166	3.0793	1.7756		1.7703
H8	1.0916	2.1581	3.0436	3.0793	2.5166	1.7756	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.758	C1	C2	H4	112.563
C1	C2	H5	112.563	C2	C1	H6	109.612
C2	C1	H7	110.771	C2	C1	H8	110.771
Br3	C2	H4	105.468	Br3	C2	H5	105.468
H4	C2	H5	109.551	H6	C1	H7	108.628
H6	C1	H8	108.628	H7	C1	H8	108.370

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

using model chemistry: M06-2X/6-31G**

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	-0.360
2	C	-0.256
3	Br	-0.157
4	H	0.172
5	H	0.172
6	H	0.133
7	H	0.148
8	H	0.148

	x	y	z	Total
	0.481	-2.133	0.000	2.186
CHELPG
AIM
ESP

	x	y	z
x	4.935	-0.253	0.000
y	-0.253	7.368	0.000
z	0.000	0.000	4.693

<r²>	104.882
(<r²>)^1/2	10.241

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

using model chemistry: M06-2X/6-31G**

States and conformations

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