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	hartrees
Energy at 0K	-2653.440981
Energy at 298.15K
HF Energy	-2653.440981
Nuclear repulsion energy	162.466050

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'	3107	2993	26.74	73.50	0.07	0.14
2	A'	3092	2979	1.40	131.14	0.40	0.57
3	A'	3029	2918	19.39	202.35	0.08	0.15
4	A'	1503	1448	2.94	7.08	0.75	0.86
5	A'	1492	1437	1.27	10.82	0.74	0.85
6	A'	1421	1369	5.10	3.90	0.65	0.79
7	A'	1283	1236	63.92	6.16	0.62	0.76
8	A'	1079	1039	0.08	4.43	0.40	0.57
9	A'	974	938	18.23	5.17	0.73	0.84
10	A'	547	527	18.92	21.02	0.31	0.47
11	A'	283	272	2.58	2.76	0.48	0.65
12	A"	3166	3050	8.81	37.13	0.75	0.86
13	A"	3119	3005	9.10	81.99	0.75	0.86
14	A"	1487	1433	10.10	11.16	0.75	0.86
15	A"	1269	1222	0.67	3.41	0.75	0.86
16	A"	1035	997	0.23	4.71	0.75	0.86
17	A"	779	750	4.06	0.23	0.75	0.86
18	A"	260	250	0.01	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-2.051	0.000
C2	0.598	-1.093	0.000
Br3	0.000	0.804	0.000
H4	1.217	-1.188	0.887
H5	1.217	-1.188	-0.887
H6	-0.194	-3.078	0.000
H7	-1.196	-1.918	0.884
H8	-1.196	-1.918	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5123	2.9116	2.1756	2.1756	1.0947	1.0902	1.0902
C2	1.5123		1.9888	1.0862	1.0862	2.1375	2.1637	2.1637
Br3	2.9116	1.9888		2.4975	2.4975	3.8870	3.1022	3.1022
H4	2.1756	1.0862	2.4975		1.7748	2.5201	2.5211	3.0813
H5	2.1756	1.0862	2.4975	1.7748		2.5201	3.0813	2.5211
H6	1.0947	2.1375	3.8870	2.5201	2.5201		1.7693	1.7693
H7	1.0902	2.1637	3.1022	2.5211	3.0813	1.7693		1.7686
H8	1.0902	2.1637	3.1022	3.0813	2.5211	1.7693	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.808	C1	C2	H4	112.669
C1	C2	H5	112.669	C2	C1	H6	109.098
C2	C1	H7	111.455	C2	C1	H8	111.455
Br3	C2	H4	104.782	Br3	C2	H5	104.782
H4	C2	H5	109.560	H6	C1	H7	108.151
H6	C1	H8	108.151	H7	C1	H8	108.422

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.334
2	C	-0.172
3	Br	-0.166
4	H	0.146
5	H	0.146
6	H	0.119
7	H	0.131
8	H	0.131

	x	y	z	Total
	0.487	-2.223	0.000	2.276
CHELPG
AIM
ESP

	x	y	z
x	5.309	-0.279	0.000
y	-0.279	8.445	0.000
z	0.000	0.000	4.936

<r²>	107.547
(<r²>)^1/2	10.370

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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