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	hartrees
Energy at 0K	-2652.826088
Energy at 298.15K
HF Energy	-2652.686788
Nuclear repulsion energy	162.999327

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'	3145	3012	18.84	80.24	0.69	0.82
2	A'	3119	2987	9.63	129.75	0.13	0.22
3	A'	3061	2932	18.49	156.22	0.06	0.10
4	A'	1490	1427	1.74	10.76	0.75	0.86
5	A'	1479	1417	0.76	9.35	0.75	0.86
6	A'	1406	1346	2.57	3.93	0.72	0.84
7	A'	1277	1223	59.23	3.57	0.68	0.81
8	A'	1090	1044	0.12	4.42	0.38	0.55
9	A'	985	944	14.35	4.05	0.74	0.85
10	A'	573	549	15.95	17.56	0.27	0.42
11	A'	288	276	2.11	2.85	0.48	0.64
12	A"	3192	3057	11.98	24.31	0.75	0.86
13	A"	3162	3028	4.99	101.55	0.75	0.86
14	A"	1473	1411	7.99	13.90	0.75	0.86
15	A"	1265	1211	0.53	3.36	0.75	0.86
16	A"	1034	990	0.09	5.83	0.75	0.86
17	A"	776	743	4.02	0.26	0.75	0.86
18	A"	269	258	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.041	0.000
C2	0.599	-1.079	0.000
Br3	0.000	0.799	0.000
H4	1.226	-1.183	0.894
H5	1.226	-1.183	-0.894
H6	-0.195	-3.077	0.000
H7	-1.202	-1.902	0.892
H8	-1.202	-1.902	-0.892

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5172	2.8975	2.1855	2.1855	1.1029	1.0993	1.0993
C2	1.5172		1.9715	1.0970	1.0970	2.1494	2.1715	2.1715
Br3	2.8975	1.9715		2.4964	2.4964	3.8805	3.0877	3.0877
H4	2.1855	1.0970	2.4964		1.7884	2.5305	2.5321	3.0985
H5	2.1855	1.0970	2.4964	1.7884		2.5305	3.0985	2.5321
H6	1.1029	2.1494	3.8805	2.5305	2.5305		1.7860	1.7860
H7	1.0993	2.1715	3.0877	2.5321	3.0985	1.7860		1.7832
H8	1.0993	2.1715	3.0877	3.0985	2.5321	1.7860	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.652	C1	C2	H4	112.450
C1	C2	H5	112.450	C2	C1	H6	109.220
C2	C1	H7	111.180	C2	C1	H8	111.180
Br3	C2	H4	105.305	Br3	C2	H5	105.305
H4	C2	H5	109.199	H6	C1	H7	108.390
H6	C1	H8	108.390	H7	C1	H8	108.398

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.031
2	C	-0.126
3	Br	-0.128
4	H	0.076
5	H	0.076
6	H	0.037
7	H	0.048
8	H	0.048

	x	y	z	Total
	0.450	-2.002	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	4.770	-0.282	-0.000
y	-0.282	7.534	-0.001
z	-0.000	-0.001	4.372

<r²>	106.653
(<r²>)^1/2	10.327

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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