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	hartrees
Energy at 0K	-2652.954428
Energy at 298.15K
HF Energy	-2652.954428
Nuclear repulsion energy	162.878486

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'	3037	3003	19.94	72.33	0.46	0.63
2	A'	3021	2987	2.23	140.61	0.15	0.26
3	A'	2963	2930	17.34	244.86	0.07	0.13
4	A'	1445	1429	2.69	3.38	0.75	0.86
5	A'	1432	1416	1.16	5.18	0.73	0.85
6	A'	1356	1341	5.94	2.43	0.50	0.67
7	A'	1223	1209	45.97	7.51	0.26	0.42
8	A'	1052	1040	0.37	3.04	0.15	0.25
9	A'	947	936	18.77	3.96	0.53	0.70
10	A'	550	544	14.15	18.96	0.16	0.28
11	A'	275	272	2.24	2.92	0.27	0.42
12	A"	3087	3052	7.08	26.08	0.75	0.86
13	A"	3052	3018	5.48	79.92	0.75	0.86
14	A"	1428	1412	10.50	5.43	0.75	0.86
15	A"	1221	1207	0.26	0.63	0.75	0.86
16	A"	994	983	0.02	1.32	0.75	0.86
17	A"	748	740	4.01	0.01	0.75	0.86
18	A"	246	244	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.042	0.000
C2	0.598	-1.084	0.000
Br3	0.000	0.800	0.000
H4	1.223	-1.180	0.893
H5	1.223	-1.180	-0.893
H6	-0.194	-3.077	0.000
H7	-1.201	-1.908	0.890
H8	-1.201	-1.908	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5127	2.8999	2.1832	2.1832	1.1017	1.0973	1.0973
C2	1.5127		1.9771	1.0945	1.0945	2.1443	2.1691	2.1691
Br3	2.8999	1.9771		2.4930	2.4930	3.8822	3.0934	3.0934
H4	2.1832	1.0945	2.4930		1.7865	2.5307	2.5307	3.0957
H5	2.1832	1.0945	2.4930	1.7865		2.5307	3.0957	2.5307
H6	1.1017	2.1443	3.8822	2.5307	2.5307		1.7809	1.7809
H7	1.0973	2.1691	3.0934	2.5307	3.0957	1.7809		1.7796
H8	1.0973	2.1691	3.0934	3.0957	2.5307	1.7809	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.707	C1	C2	H4	112.744
C1	C2	H5	112.744	C2	C1	H6	109.202
C2	C1	H7	111.422	C2	C1	H8	111.422
Br3	C2	H4	104.836	Br3	C2	H5	104.836
H4	C2	H5	109.397	H6	C1	H7	108.162
H6	C1	H8	108.162	H7	C1	H8	108.362

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.580
2	C	-0.312
3	Br	-0.123
4	H	0.181
5	H	0.181
6	H	0.189
7	H	0.232
8	H	0.232

	x	y	z	Total
	0.439	-2.118	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	7.027	0.015	0.000
y	0.015	9.577	0.000
z	0.000	0.000	6.587

<r²>	107.038
(<r²>)^1/2	10.346

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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