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	hartrees
Energy at 0K	-2652.858787
Energy at 298.15K
HF Energy	-2652.858787
Nuclear repulsion energy	162.465676

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'	3043	3012	29.75	69.68	0.53	0.69
2	A'	3027	2995	4.23	136.31	0.21	0.34
3	A'	2968	2938	21.51	188.86	0.09	0.16
4	A'	1469	1454	3.84	9.48	0.75	0.86
5	A'	1451	1436	1.59	10.97	0.74	0.85
6	A'	1375	1361	8.53	5.37	0.73	0.85
7	A'	1247	1234	56.79	4.96	0.68	0.81
8	A'	1062	1051	0.08	3.79	0.54	0.70
9	A'	955	945	20.46	5.00	0.66	0.79
10	A'	548	542	15.31	17.07	0.26	0.41
11	A'	278	275	2.49	2.56	0.51	0.67
12	A"	3094	3062	16.78	23.47	0.75	0.86
13	A"	3060	3028	6.81	101.69	0.75	0.86
14	A"	1453	1438	12.04	11.85	0.75	0.86
15	A"	1237	1224	1.08	3.19	0.75	0.86
16	A"	1010	1000	0.33	6.19	0.75	0.86
17	A"	757	749	6.29	0.27	0.75	0.86
18	A"	261	259	0.00	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.047	0.000
C2	0.599	-1.087	0.000
Br3	0.000	0.803	0.000
H4	1.227	-1.188	0.894
H5	1.227	-1.188	-0.894
H6	-0.197	-3.084	0.000
H7	-1.204	-1.914	0.891
H8	-1.204	-1.914	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5150	2.9067	2.1855	2.1855	1.1038	1.0993	1.0993
C2	1.5150		1.9825	1.0968	1.0968	2.1497	2.1743	2.1743
Br3	2.9067	1.9825		2.5033	2.5033	3.8920	3.1025	3.1025
H4	2.1855	1.0968	2.5033		1.7871	2.5338	2.5368	3.1015
H5	2.1855	1.0968	2.5033	1.7871		2.5338	3.1015	2.5368
H6	1.1038	2.1497	3.8920	2.5338	2.5338		1.7824	1.7824
H7	1.0993	2.1743	3.1025	2.5368	3.1015	1.7824		1.7814
H8	1.0993	2.1743	3.1025	3.1015	2.5368	1.7824	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.725	C1	C2	H4	112.627
C1	C2	H5	112.627	C2	C1	H6	109.341
C2	C1	H7	111.559	C2	C1	H8	111.559
Br3	C2	H4	105.106	Br3	C2	H5	105.106
H4	C2	H5	109.120	H6	C1	H7	108.003
H6	C1	H8	108.003	H7	C1	H8	108.248

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

using model chemistry: PBEPBEultrafine/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	-0.631
2	C	-0.530
3	Br	-0.062
4	H	0.262
5	H	0.262
6	H	0.224
7	H	0.237
8	H	0.237

	x	y	z	Total
	0.468	-2.105	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	5.045	-0.206	0.000
y	-0.206	8.137	0.000
z	0.000	0.000	4.593

<r²>	107.396
(<r²>)^1/2	10.363

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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