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	hartrees
Energy at 0K	-2652.947488
Energy at 298.15K
HF Energy	-2652.687212
Nuclear repulsion energy	163.330587

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'	3138	3138	33.14	62.90	0.44	0.61
2	A'	3124	3124	2.78	130.27	0.26	0.41
3	A'	3062	3062	21.79	157.35	0.07	0.13
4	A'	1534	1534	3.37	8.14	0.75	0.86
5	A'	1519	1519	1.64	11.84	0.72	0.84
6	A'	1445	1445	6.72	3.32	0.75	0.86
7	A'	1314	1314	61.50	3.95	0.65	0.79
8	A'	1099	1099	0.30	4.05	0.41	0.58
9	A'	991	991	15.59	5.00	0.74	0.85
10	A'	572	572	16.62	19.39	0.27	0.43
11	A'	290	290	2.04	2.44	0.49	0.66
12	A"	3192	3192	15.09	30.65	0.75	0.86
13	A"	3155	3155	9.32	88.97	0.75	0.86
14	A"	1520	1520	10.80	11.68	0.75	0.86
15	A"	1292	1292	0.89	3.57	0.75	0.86
16	A"	1061	1061	0.54	5.56	0.75	0.86
17	A"	788	788	5.04	0.25	0.75	0.86
18	A"	271	271	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.038	0.000
C2	0.599	-1.079	0.000
Br3	0.000	0.798	0.000
H4	1.220	-1.185	0.886
H5	1.220	-1.185	-0.886
H6	-0.200	-3.066	0.000
H7	-1.197	-1.901	0.884
H8	-1.197	-1.901	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5147	2.8937	2.1745	2.1745	1.0939	1.0898	1.0898
C2	1.5147		1.9708	1.0869	1.0869	2.1418	2.1637	2.1637
Br3	2.8937	1.9708		2.4911	2.4911	3.8697	3.0822	3.0822
H4	2.1745	1.0869	2.4911		1.7723	2.5181	2.5203	3.0796
H5	2.1745	1.0869	2.4911	1.7723		2.5181	3.0796	2.5203
H6	1.0939	2.1418	3.8697	2.5181	2.5181		1.7694	1.7694
H7	1.0898	2.1637	3.0822	2.5203	3.0796	1.7694		1.7670
H8	1.0898	2.1637	3.0822	3.0796	2.5203	1.7694	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.567	C1	C2	H4	112.358
C1	C2	H5	112.358	C2	C1	H6	109.317
C2	C1	H7	111.305	C2	C1	H8	111.305
Br3	C2	H4	105.436	Br3	C2	H5	105.436
H4	C2	H5	109.236	H6	C1	H7	108.245
H6	C1	H8	108.245	H7	C1	H8	108.323

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	-0.618
2	C	-0.496
3	Br	-0.077
4	H	0.255
5	H	0.255
6	H	0.218
7	H	0.231
8	H	0.231

	x	y	z	Total
	0.496	-2.140	0.000	2.197
CHELPG
AIM
ESP

	x	y	z
x	4.840	-0.286	-0.000
y	-0.286	7.780	-0.001
z	-0.000	-0.001	4.434

<r²>	106.591
(<r²>)^1/2	10.324

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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