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	hartrees
Energy at 0K	-2640.414439
Energy at 298.15K
HF Energy	-2640.414439
Nuclear repulsion energy	164.194387

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'	3148	3023	16.08	59.81	0.63	0.77
2	A'	3124	3001	5.16	105.90	0.18	0.30
3	A'	3069	2948	13.48	125.92	0.07	0.14
4	A'	1562	1500	5.12	17.22	0.73	0.85
5	A'	1534	1473	5.01	14.57	0.75	0.85
6	A'	1464	1406	13.00	6.12	0.65	0.79
7	A'	1316	1264	40.79	3.33	0.65	0.79
8	A'	1098	1055	3.38	4.82	0.48	0.65
9	A'	999	960	15.46	4.06	0.75	0.86
10	A'	608	584	10.46	16.75	0.27	0.42
11	A'	292	281	2.06	2.02	0.46	0.63
12	A"	3197	3070	8.58	20.09	0.75	0.86
13	A"	3162	3037	3.44	85.84	0.75	0.86
14	A"	1549	1488	13.09	22.93	0.75	0.86
15	A"	1308	1256	1.00	7.15	0.75	0.86
16	A"	1068	1026	0.02	6.95	0.75	0.86
17	A"	799	767	8.66	0.54	0.75	0.86
18	A"	266	256	0.02	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	-2.015	0.000
C2	0.611	-1.069	0.000
Br3	0.000	0.790	0.000
H4	1.228	-1.186	0.893
H5	1.228	-1.186	-0.893
H6	-0.230	-3.055	0.000
H7	-1.200	-1.853	0.888
H8	-1.200	-1.853	-0.888

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5229	2.8643	2.1818	2.1818	1.0978	1.0941	1.0941
C2	1.5229		1.9562	1.0916	1.0916	2.1572	2.1645	2.1645
Br3	2.8643	1.9562		2.4916	2.4916	3.8514	3.0355	3.0355
H4	2.1818	1.0916	2.4916		1.7863	2.5331	2.5178	3.0843
H5	2.1818	1.0916	2.4916	1.7863		2.5331	3.0843	2.5178
H6	1.0978	2.1572	3.8514	2.5331	2.5331		1.7813	1.7813
H7	1.0941	2.1645	3.0355	2.5178	3.0843	1.7813		1.7766
H8	1.0941	2.1645	3.0355	3.0843	2.5178	1.7813	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	110.212	C1	C2	H4	112.071
C1	C2	H5	112.071	C2	C1	H6	109.736
C2	C1	H7	110.532	C2	C1	H8	110.532
Br3	C2	H4	106.174	Br3	C2	H5	106.174
H4	C2	H5	109.807	H6	C1	H7	108.714
H6	C1	H8	108.714	H7	C1	H8	108.564

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

using model chemistry: PBE1PBE/3-21G

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	-0.643
2	C	-0.505
3	Br	-0.080
4	H	0.262
5	H	0.262
6	H	0.225
7	H	0.239
8	H	0.239

	x	y	z	Total
	0.431	-1.897	0.000	1.945
CHELPG
AIM
ESP

	x	y	z
x	4.429	-0.284	0.000
y	-0.284	6.881	0.000
z	0.000	0.000	4.173

<r²>	104.692
(<r²>)^1/2	10.232

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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