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	hartrees
Energy at 0K	-2652.909438
Energy at 298.15K
HF Energy	-2652.909438
Nuclear repulsion energy	162.973756

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'	3042	3005	20.15	67.56	0.53	0.70
2	A'	3024	2987	3.59	137.69	0.15	0.26
3	A'	2967	2931	17.31	216.09	0.07	0.13
4	A'	1448	1430	2.66	5.77	0.74	0.85
5	A'	1434	1417	1.26	7.59	0.75	0.86
6	A'	1359	1343	6.11	2.88	0.67	0.81
7	A'	1225	1211	45.80	5.24	0.52	0.68
8	A'	1053	1041	0.33	3.62	0.29	0.44
9	A'	949	937	18.50	3.77	0.62	0.77
10	A'	552	545	13.56	16.85	0.24	0.38
11	A'	276	272	2.26	2.61	0.39	0.56
12	A"	3091	3054	9.08	22.69	0.75	0.86
13	A"	3057	3020	5.05	87.22	0.75	0.86
14	A"	1430	1413	10.41	8.28	0.75	0.86
15	A"	1222	1207	0.42	1.73	0.75	0.86
16	A"	996	984	0.06	2.94	0.75	0.86
17	A"	749	740	4.37	0.04	0.75	0.86
18	A"	251	248	0.01	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.041	0.000
C2	0.598	-1.083	0.000
Br3	0.000	0.800	0.000
H4	1.223	-1.180	0.893
H5	1.223	-1.180	-0.893
H6	-0.195	-3.076	0.000
H7	-1.201	-1.906	0.890
H8	-1.201	-1.906	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5128	2.8980	2.1830	2.1830	1.1016	1.0973	1.0973
C2	1.5128		1.9751	1.0947	1.0947	2.1452	2.1689	2.1689
Br3	2.8980	1.9751		2.4925	2.4925	3.8807	3.0912	3.0912
H4	2.1830	1.0947	2.4925		1.7860	2.5310	2.5306	3.0955
H5	2.1830	1.0947	2.4925	1.7860		2.5310	3.0955	2.5306
H6	1.1016	2.1452	3.8807	2.5310	2.5310		1.7808	1.7808
H7	1.0973	2.1689	3.0912	2.5306	3.0955	1.7808		1.7794
H8	1.0973	2.1689	3.0912	3.0955	2.5306	1.7808	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.692	C1	C2	H4	112.713
C1	C2	H5	112.713	C2	C1	H6	109.266
C2	C1	H7	111.402	C2	C1	H8	111.402
Br3	C2	H4	104.915	Br3	C2	H5	104.915
H4	C2	H5	109.330	H6	C1	H7	108.157
H6	C1	H8	108.157	H7	C1	H8	108.347

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

using model chemistry: PBEPBE/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	-0.227
2	C	-0.146
3	Br	-0.153
4	H	0.127
5	H	0.127
6	H	0.083
7	H	0.094
8	H	0.094

	x	y	z	Total
	0.435	-2.081	0.000	2.126
CHELPG
AIM
ESP

	x	y	z
x	6.151	-0.089	0.000
y	-0.089	8.973	0.000
z	0.000	0.000	5.727

<r²>	106.840
(<r²>)^1/2	10.336

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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