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	hartrees
Energy at 0K	-2652.994692
Energy at 298.15K
HF Energy	-2652.994692
Nuclear repulsion energy	163.925081

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'	3129	3005	22.68	67.97	0.46	0.63
2	A'	3114	2990	2.66	138.39	0.20	0.33
3	A'	3050	2929	16.97	194.36	0.06	0.11
4	A'	1497	1437	3.42	7.14	0.75	0.86
5	A'	1486	1427	1.65	10.29	0.75	0.85
6	A'	1414	1357	7.45	4.24	0.67	0.80
7	A'	1286	1235	57.77	5.33	0.65	0.79
8	A'	1092	1049	0.08	4.13	0.39	0.56
9	A'	985	946	17.75	5.09	0.70	0.82
10	A'	577	554	16.09	18.96	0.30	0.46
11	A'	287	276	2.26	2.13	0.50	0.67
12	A"	3184	3057	7.76	30.53	0.75	0.86
13	A"	3146	3020	6.45	86.91	0.75	0.86
14	A"	1481	1422	11.25	11.02	0.75	0.86
15	A"	1269	1218	0.84	3.53	0.75	0.86
16	A"	1039	998	0.15	4.43	0.75	0.86
17	A"	777	746	4.63	0.16	0.75	0.86
18	A"	265	254	0.01	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.570	-2.029	0.000
C2	0.595	-1.075	0.000
Br3	0.000	0.795	0.000
H4	1.216	-1.177	0.887
H5	1.216	-1.177	-0.887
H6	-0.195	-3.058	0.000
H7	-1.194	-1.894	0.884
H8	-1.194	-1.894	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5062	2.8813	2.1691	2.1691	1.0947	1.0907	1.0907
C2	1.5062		1.9626	1.0877	1.0877	2.1344	2.1575	2.1575
Br3	2.8813	1.9626		2.4812	2.4812	3.8577	3.0724	3.0724
H4	2.1691	1.0877	2.4812		1.7740	2.5131	2.5150	3.0762
H5	2.1691	1.0877	2.4812	1.7740		2.5131	3.0762	2.5150
H6	1.0947	2.1344	3.8577	2.5131	2.5131		1.7704	1.7704
H7	1.0907	2.1575	3.0724	2.5150	3.0762	1.7704		1.7687
H8	1.0907	2.1575	3.0724	3.0762	2.5150	1.7704	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.652	C1	C2	H4	112.485
C1	C2	H5	112.485	C2	C1	H6	109.272
C2	C1	H7	111.354	C2	C1	H8	111.354
Br3	C2	H4	105.228	Br3	C2	H5	105.228
H4	C2	H5	109.271	H6	C1	H7	108.208
H6	C1	H8	108.208	H7	C1	H8	108.342

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

using model chemistry: HSEh1PBE/TZVP

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	-0.357
2	C	-0.187
3	Br	-0.163
4	H	0.153
5	H	0.153
6	H	0.125
7	H	0.138
8	H	0.138

	x	y	z	Total
	0.485	-2.177	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	5.267	-0.264	0.000
y	-0.264	8.230	0.000
z	0.000	0.000	4.903

<r²>	105.749
(<r²>)^1/2	10.283

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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