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	hartrees
Energy at 0K	-2653.345312
Energy at 298.15K
HF Energy	-2653.345312
Nuclear repulsion energy	160.623475

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	3014	30.14	66.99	0.07	0.12
2	A'	3010	2998	1.97	138.52	0.40	0.57
3	A'	2949	2937	21.41	211.48	0.11	0.20
4	A'	1467	1461	2.70	9.04	0.75	0.86
5	A'	1451	1445	0.96	10.47	0.73	0.85
6	A'	1378	1372	4.25	4.72	0.70	0.82
7	A'	1236	1231	61.96	5.32	0.61	0.76
8	A'	1042	1038	0.09	4.15	0.51	0.68
9	A'	939	936	20.87	5.02	0.71	0.83
10	A'	515	513	18.33	19.42	0.27	0.42
11	A'	272	271	2.97	3.36	0.48	0.65
12	A"	3083	3071	14.22	34.81	0.75	0.86
13	A"	3038	3026	10.28	90.47	0.75	0.86
14	A"	1448	1443	9.20	11.40	0.75	0.86
15	A"	1230	1225	0.67	2.65	0.75	0.86
16	A"	998	995	0.23	6.00	0.75	0.86
17	A"	758	755	4.93	0.31	0.75	0.86
18	A"	252	251	0.00	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	-2.075	0.000
C2	0.603	-1.110	0.000
Br3	0.000	0.815	0.000
H4	1.225	-1.200	0.895
H5	1.225	-1.200	-0.895
H6	-0.194	-3.109	0.000
H7	-1.205	-1.943	0.891
H8	-1.205	-1.943	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5243	2.9468	2.1946	2.1946	1.1029	1.0977	1.0977
C2	1.5243		2.0169	1.0938	1.0938	2.1522	2.1806	2.1806
Br3	2.9468	2.0169		2.5218	2.5218	3.9288	3.1387	3.1387
H4	2.1946	1.0938	2.5218		1.7899	2.5422	2.5414	3.1061
H5	2.1946	1.0938	2.5218	1.7899		2.5422	3.1061	2.5414
H6	1.1029	2.1522	3.9288	2.5422	2.5422		1.7817	1.7817
H7	1.0977	2.1806	3.1387	2.5414	3.1061	1.7817		1.7817
H8	1.0977	2.1806	3.1387	3.1061	2.5414	1.7817	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.889	C1	C2	H4	112.876
C1	C2	H5	112.876	C2	C1	H6	108.956
C2	C1	H7	111.509	C2	C1	H8	111.509
Br3	C2	H4	104.372	Br3	C2	H5	104.372
H4	C2	H5	109.799	H6	C1	H7	108.125
H6	C1	H8	108.125	H7	C1	H8	108.503

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

using model chemistry: BLYP/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	-0.275
2	C	-0.301
3	Br	-0.103
4	H	0.159
5	H	0.159
6	H	0.111
7	H	0.125
8	H	0.125

	x	y	z	Total
	0.467	-2.171	0.000	2.221
CHELPG
AIM
ESP

	x	y	z
x	5.125	-0.224	0.000
y	-0.224	8.434	0.000
z	0.000	0.000	4.666

<r²>	109.664
(<r²>)^1/2	10.472

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

using model chemistry: BLYP/6-311G**

States and conformations

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