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	hartrees
Energy at 0K	-2652.847386
Energy at 298.15K
HF Energy	-2652.694818
Nuclear repulsion energy	163.013952

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'	3136	3018	22.09	68.32	0.58	0.73
2	A'	3119	3002	5.30	128.36	0.12	0.21
3	A'	3055	2940	18.96	206.60	0.05	0.10
4	A'	1484	1429	1.81	3.34	0.75	0.86
5	A'	1472	1416	0.91	5.08	0.69	0.82
6	A'	1400	1347	4.83	1.39	0.62	0.77
7	A'	1271	1224	52.60	6.07	0.32	0.49
8	A'	1086	1045	0.12	4.51	0.14	0.25
9	A'	979	942	15.19	3.55	0.66	0.80
10	A'	567	546	16.58	21.42	0.19	0.31
11	A'	289	278	2.00	2.85	0.29	0.44
12	A"	3192	3072	7.57	31.49	0.75	0.86
13	A"	3155	3036	7.80	68.12	0.75	0.86
14	A"	1470	1415	9.22	5.44	0.75	0.86
15	A"	1261	1214	0.27	0.82	0.75	0.86
16	A"	1033	994	0.10	1.25	0.75	0.86
17	A"	771	742	3.09	0.01	0.75	0.86
18	A"	260	250	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-2.038	0.000
C2	0.602	-1.082	0.000
Br3	0.000	0.799	0.000
H4	1.223	-1.185	0.894
H5	1.223	-1.185	-0.894
H6	-0.200	-3.072	0.000
H7	-1.200	-1.896	0.890
H8	-1.200	-1.896	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5171	2.8950	2.1834	2.1834	1.1004	1.0966	1.0966
C2	1.5171		1.9750	1.0938	1.0938	2.1453	2.1687	2.1687
Br3	2.8950	1.9750		2.4960	2.4960	3.8762	3.0818	3.0818
H4	2.1834	1.0938	2.4960		1.7883	2.5275	2.5261	3.0929
H5	2.1834	1.0938	2.4960	1.7883		2.5275	3.0929	2.5261
H6	1.1004	2.1453	3.8762	2.5275	2.5275		1.7824	1.7824
H7	1.0966	2.1687	3.0818	2.5261	3.0929	1.7824		1.7808
H8	1.0966	2.1687	3.0818	3.0929	2.5261	1.7824	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.322	C1	C2	H4	112.480
C1	C2	H5	112.480	C2	C1	H6	109.049
C2	C1	H7	111.122	C2	C1	H8	111.122
Br3	C2	H4	105.203	Br3	C2	H5	105.203
H4	C2	H5	109.664	H6	C1	H7	108.446
H6	C1	H8	108.446	H7	C1	H8	108.580

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	0.659
2	C	0.037
3	Br	0.154
4	H	-0.178
5	H	-0.178
6	H	-0.171
7	H	-0.161
8	H	-0.161

	x	y	z	Total
	0.476	-2.180	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	6.555	-0.091	-0.001
y	-0.091	9.114	0.001
z	-0.001	0.001	6.143

<r²>	106.936
(<r²>)^1/2	10.341

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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