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	hartrees
Energy at 0K	-2650.139879
Energy at 298.15K
HF Energy	-2650.061745
Nuclear repulsion energy	161.048872

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'	3157	3157	29.43	65.99	0.06	0.11
2	A'	3143	3143	1.71	124.90	0.49	0.66
3	A'	3068	3068	18.97	146.87	0.07	0.13
4	A'	1562	1562	4.90	16.87	0.73	0.84
5	A'	1544	1544	2.56	16.70	0.75	0.86
6	A'	1487	1487	6.45	7.29	0.66	0.79
7	A'	1323	1323	60.47	5.32	0.60	0.75
8	A'	1112	1112	0.55	8.10	0.60	0.75
9	A'	1015	1015	16.73	5.38	0.75	0.86
10	A'	538	538	19.08	23.38	0.33	0.49
11	A'	288	288	3.04	3.99	0.52	0.68
12	A"	3230	3230	12.42	43.97	0.75	0.86
13	A"	3170	3170	11.95	74.51	0.75	0.86
14	A"	1550	1550	9.51	22.55	0.75	0.86
15	A"	1313	1313	0.90	8.27	0.75	0.86
16	A"	1057	1057	0.00	11.43	0.75	0.86
17	A"	800	800	6.02	1.63	0.75	0.86
18	A"	263	263	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	-2.050	0.000
C2	0.617	-1.121	0.000
Br3	0.000	0.809	0.000
H4	1.231	-1.213	0.894
H5	1.231	-1.213	-0.894
H6	-0.244	-3.093	0.000
H7	-1.205	-1.891	0.886
H8	-1.205	-1.891	-0.886

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5190	2.9186	2.1899	2.1899	1.0969	1.0930	1.0930
C2	1.5190		2.0262	1.0882	1.0882	2.1519	2.1674	2.1674
Br3	2.9186	2.0262		2.5305	2.5305	3.9098	3.0869	3.0869
H4	2.1899	1.0882	2.5305		1.7874	2.5512	2.5287	3.0920
H5	2.1899	1.0882	2.5305	1.7874		2.5512	3.0920	2.5287
H6	1.0969	2.1519	3.9098	2.5512	2.5512		1.7755	1.7755
H7	1.0930	2.1674	3.0869	2.5287	3.0920	1.7755		1.7713
H8	1.0930	2.1674	3.0869	3.0920	2.5287	1.7755	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.003	C1	C2	H4	113.230
C1	C2	H5	113.230	C2	C1	H6	109.639
C2	C1	H7	111.099	C2	C1	H8	111.099
Br3	C2	H4	104.628	Br3	C2	H5	104.628
H4	C2	H5	110.414	H6	C1	H7	108.338
H6	C1	H8	108.338	H7	C1	H8	108.240

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.391
2	C	-0.456
3	Br	-0.033
4	H	0.200
5	H	0.200
6	H	0.151
7	H	0.165
8	H	0.165

	x	y	z	Total
	0.520	-2.314	0.000	2.371
CHELPG
AIM
ESP

	x	y	z
x	3.867	-0.576	0.000
y	-0.576	7.233	-0.001
z	0.000	-0.001	3.545

<r²>	108.506
(<r²>)^1/2	10.417

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

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