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	hartrees
Energy at 0K	-2653.434193
Energy at 298.15K
HF Energy	-2653.434193
Nuclear repulsion energy	161.068849

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'	3026	3026	22.41	90.17	0.07	0.12
2	A'	3008	3008	2.60	119.74	0.34	0.51
3	A'	2950	2950	20.38	253.58	0.10	0.18
4	A'	1464	1464	2.24	3.32	0.75	0.86
5	A'	1451	1451	0.75	5.68	0.72	0.84
6	A'	1377	1377	3.67	2.34	0.48	0.65
7	A'	1231	1231	53.50	9.97	0.23	0.37
8	A'	1040	1040	0.11	3.20	0.11	0.21
9	A'	938	938	19.90	4.17	0.63	0.77
10	A'	516	516	17.74	22.34	0.17	0.29
11	A'	271	271	2.70	3.94	0.25	0.39
12	A"	3080	3080	7.80	35.16	0.75	0.86
13	A"	3034	3034	8.83	71.08	0.75	0.86
14	A"	1447	1447	9.11	5.72	0.75	0.86
15	A"	1231	1231	0.19	0.60	0.75	0.86
16	A"	997	997	0.04	1.31	0.75	0.86
17	A"	756	756	3.35	0.01	0.75	0.86
18	A"	244	244	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.069	0.000
C2	0.601	-1.107	0.000
Br3	0.000	0.812	0.000
H4	1.222	-1.195	0.893
H5	1.222	-1.195	-0.893
H6	-0.193	-3.101	0.000
H7	-1.202	-1.938	0.889
H8	-1.202	-1.938	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5204	2.9385	2.1896	2.1896	1.1002	1.0951	1.0951
C2	1.5204		2.0111	1.0910	1.0910	2.1465	2.1754	2.1754
Br3	2.9385	2.0111		2.5140	2.5140	3.9179	3.1303	3.1303
H4	2.1896	1.0910	2.5140		1.7853	2.5364	2.5357	3.0988
H5	2.1896	1.0910	2.5140	1.7853		2.5364	3.0988	2.5357
H6	1.1002	2.1465	3.9179	2.5364	2.5364		1.7774	1.7774
H7	1.0951	2.1754	3.1303	2.5357	3.0988	1.7774		1.7773
H8	1.0951	2.1754	3.1303	3.0988	2.5357	1.7774	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.878	C1	C2	H4	112.926
C1	C2	H5	112.926	C2	C1	H6	108.934
C2	C1	H7	111.521	C2	C1	H8	111.521
Br3	C2	H4	104.320	Br3	C2	H5	104.320
H4	C2	H5	109.802	H6	C1	H7	108.130
H6	C1	H8	108.130	H7	C1	H8	108.489

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

using model chemistry: BLYP/daug-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	-0.628
2	C	0.103
3	Br	-0.565
4	H	0.160
5	H	0.160
6	H	0.177
7	H	0.296
8	H	0.296

	x	y	z	Total
	0.446	-2.201	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	7.159	-0.001	0.000
y	-0.001	9.852	0.000
z	0.000	0.000	6.727

<r²>	109.321
(<r²>)^1/2	10.456

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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