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	hartrees
Energy at 0K	-2653.354493
Energy at 298.15K
HF Energy	-2653.354493
Nuclear repulsion energy	161.090210

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'	3022	3005	22.27	76.90	0.08	0.15
2	A'	3005	2989	2.11	115.13	0.35	0.52
3	A'	2945	2929	19.96	230.12	0.11	0.19
4	A'	1467	1459	2.53	3.67	0.74	0.85
5	A'	1452	1444	0.99	5.82	0.69	0.82
6	A'	1378	1370	3.89	2.03	0.52	0.69
7	A'	1231	1224	52.46	8.94	0.25	0.40
8	A'	1039	1034	0.13	3.31	0.13	0.23
9	A'	937	932	20.46	4.23	0.62	0.76
10	A'	518	515	17.66	21.81	0.18	0.31
11	A'	272	270	2.67	3.92	0.27	0.42
12	A"	3077	3061	7.64	32.95	0.75	0.86
13	A"	3032	3015	8.67	71.11	0.75	0.86
14	A"	1449	1441	9.66	5.85	0.75	0.86
15	A"	1229	1222	0.19	0.76	0.75	0.86
16	A"	997	992	0.05	1.49	0.75	0.86
17	A"	756	752	3.41	0.00	0.75	0.86
18	A"	246	245	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.069	0.000
C2	0.602	-1.106	0.000
Br3	0.000	0.812	0.000
H4	1.223	-1.194	0.893
H5	1.223	-1.194	-0.893
H6	-0.195	-3.101	0.000
H7	-1.203	-1.938	0.889
H8	-1.203	-1.938	-0.889

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5209	2.9378	2.1906	2.1906	1.1003	1.0951	1.0951
C2	1.5209		2.0105	1.0912	1.0912	2.1476	2.1762	2.1762
Br3	2.9378	2.0105		2.5134	2.5134	3.9177	3.1299	3.1299
H4	2.1906	1.0912	2.5134		1.7854	2.5383	2.5371	3.1000
H5	2.1906	1.0912	2.5134	1.7854		2.5383	3.1000	2.5371
H6	1.1003	2.1476	3.9177	2.5383	2.5383		1.7772	1.7772
H7	1.0951	2.1762	3.1299	2.5371	3.1000	1.7772		1.7771
H8	1.0951	2.1762	3.1299	3.1000	2.5371	1.7772	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.841	C1	C2	H4	112.964
C1	C2	H5	112.964	C2	C1	H6	108.977
C2	C1	H7	111.550	C2	C1	H8	111.550
Br3	C2	H4	104.305	Br3	C2	H5	104.305
H4	C2	H5	109.783	H6	C1	H7	108.093
H6	C1	H8	108.093	H7	C1	H8	108.459

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.344
2	C	-0.369
3	Br	-0.131
4	H	0.183
5	H	0.183
6	H	0.154
7	H	0.162
8	H	0.162

	x	y	z	Total
	0.447	-2.213	0.000	2.258
CHELPG
AIM
ESP

	x	y	z
x	6.838	-0.027	0.000
y	-0.027	9.612	0.000
z	0.000	0.000	6.442

<r²>	109.278
(<r²>)^1/2	10.454

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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