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	hartrees
Energy at 0K	-2651.150983
Energy at 298.15K
HF Energy	-2651.150983
Nuclear repulsion energy	164.268260

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'	3249	2952	32.39	96.08	0.05	0.09
2	A'	3223	2928	9.11	94.26	0.51	0.67
3	A'	3161	2872	27.89	176.83	0.07	0.13
4	A'	1615	1467	1.80	2.13	0.75	0.85
5	A'	1611	1464	1.49	7.86	0.70	0.82
6	A'	1539	1398	2.74	0.83	0.74	0.85
7	A'	1398	1270	71.99	6.34	0.41	0.58
8	A'	1158	1052	0.66	4.66	0.12	0.21
9	A'	1038	943	13.92	4.33	0.72	0.84
10	A'	603	547	28.53	26.86	0.23	0.38
11	A'	307	279	2.35	2.93	0.30	0.46
12	A"	3309	3006	10.00	38.85	0.75	0.86
13	A"	3247	2950	15.69	62.85	0.75	0.86
14	A"	1603	1456	8.33	6.05	0.75	0.86
15	A"	1372	1246	0.16	1.23	0.75	0.86
16	A"	1128	1025	0.15	1.30	0.75	0.86
17	A"	831	755	2.78	0.00	0.75	0.86
18	A"	275	250	0.04	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.032	0.000
C2	0.596	-1.070	0.000
Br3	0.000	0.794	0.000
H4	1.209	-1.171	0.878
H5	1.209	-1.171	-0.878
H6	-0.192	-3.048	0.000
H7	-1.188	-1.898	0.877
H8	-1.188	-1.898	-0.877

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5125	2.8832	2.1639	2.1639	1.0849	1.0808	1.0808
C2	1.5125		1.9574	1.0758	1.0758	2.1292	2.1538	2.1538
Br3	2.8832	1.9574		2.4688	2.4688	3.8472	3.0706	3.0706
H4	2.1639	1.0758	2.4688		1.7568	2.5018	2.5051	3.0591
H5	2.1639	1.0758	2.4688	1.7568		2.5018	3.0591	2.5051
H6	1.0849	2.1292	3.8472	2.5018	2.5018		1.7566	1.7566
H7	1.0808	2.1538	3.0706	2.5051	3.0591	1.7566		1.7546
H8	1.0808	2.1538	3.0706	3.0591	2.5051	1.7566	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.741	C1	C2	H4	112.351
C1	C2	H5	112.351	C2	C1	H6	109.007
C2	C1	H7	111.209	C2	C1	H8	111.209
Br3	C2	H4	105.227	Br3	C2	H5	105.227
H4	C2	H5	109.473	H6	C1	H7	108.406
H6	C1	H8	108.406	H7	C1	H8	108.521

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

using model chemistry: HF/cc-pVQZ

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	-0.194
2	C	-0.126
3	Br	-0.177
4	H	0.119
5	H	0.119
6	H	0.079
7	H	0.090
8	H	0.090

	x	y	z	Total
	0.545	-2.387	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	5.917	-0.189	0.000
y	-0.189	8.498	0.000
z	0.000	0.000	5.535

<r²>	105.669
(<r²>)^1/2	10.280

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

using model chemistry: HF/cc-pVQZ

States and conformations

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