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	hartrees
Energy at 0K	-2651.098237
Energy at 298.15K
HF Energy	-2651.098237
Nuclear repulsion energy	164.207128

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'	3252	2947	33.20	94.50	0.05	0.09
2	A'	3226	2924	9.09	98.00	0.51	0.68
3	A'	3164	2868	28.27	171.26	0.07	0.13
4	A'	1615	1464	1.86	2.52	0.75	0.86
5	A'	1611	1460	1.48	9.42	0.71	0.83
6	A'	1539	1395	2.67	1.16	0.75	0.86
7	A'	1398	1267	72.06	5.68	0.48	0.65
8	A'	1158	1049	0.60	4.88	0.15	0.26
9	A'	1038	941	13.76	4.58	0.71	0.83
10	A'	603	546	28.29	26.07	0.27	0.42
11	A'	307	278	2.33	2.83	0.34	0.51
12	A"	3312	3002	10.95	40.01	0.75	0.86
13	A"	3250	2946	15.57	66.95	0.75	0.86
14	A"	1602	1452	8.32	7.67	0.75	0.86
15	A"	1371	1243	0.19	1.95	0.75	0.86
16	A"	1128	1022	0.24	1.98	0.75	0.86
17	A"	831	753	2.81	0.02	0.75	0.86
18	A"	275	250	0.04	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.032	0.000
C2	0.596	-1.071	0.000
Br3	0.000	0.795	0.000
H4	1.210	-1.172	0.879
H5	1.210	-1.172	-0.879
H6	-0.192	-3.049	0.000
H7	-1.189	-1.898	0.878
H8	-1.189	-1.898	-0.878

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5128	2.8840	2.1642	2.1642	1.0854	1.0813	1.0813
C2	1.5128		1.9582	1.0763	1.0763	2.1302	2.1542	2.1542
Br3	2.8840	1.9582		2.4705	2.4705	3.8488	3.0711	3.0711
H4	2.1642	1.0763	2.4705		1.7574	2.5023	2.5055	3.0598
H5	2.1642	1.0763	2.4705	1.7574		2.5023	3.0598	2.5055
H6	1.0854	2.1302	3.8488	2.5023	2.5023		1.7575	1.7575
H7	1.0813	2.1542	3.0711	2.5055	3.0598	1.7575		1.7553
H8	1.0813	2.1542	3.0711	3.0598	2.5055	1.7575	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.739	C1	C2	H4	112.321
C1	C2	H5	112.321	C2	C1	H6	109.037
C2	C1	H7	111.194	C2	C1	H8	111.194
Br3	C2	H4	105.274	Br3	C2	H5	105.274
H4	C2	H5	109.451	H6	C1	H7	108.411
H6	C1	H8	108.411	H7	C1	H8	108.513

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

using model chemistry: HF/Def2TZVPP

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	-0.158
2	C	-0.026
3	Br	-0.191
4	H	0.092
5	H	0.092
6	H	0.057
7	H	0.067
8	H	0.067

	x	y	z	Total
	0.548	-2.382	0.000	2.444
CHELPG
AIM
ESP

	x	y	z
x	5.650	-0.239	0.000
y	-0.239	8.280	0.000
z	0.000	0.000	5.304

<r²>	105.711
(<r²>)^1/2	10.282

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

using model chemistry: HF/Def2TZVPP

States and conformations

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