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	hartrees
Energy at 0K	-495.988928
Energy at 298.15K
HF Energy	-495.988928
Nuclear repulsion energy	126.806052

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'	3038	3038	21.95	66.33	0.48	0.65
2	A'	3022	3022	2.49	138.74	0.18	0.30
3	A'	2964	2964	17.78	214.49	0.08	0.14
4	A'	1448	1448	2.57	6.31	0.75	0.86
5	A'	1434	1434	1.16	7.53	0.75	0.86
6	A'	1358	1358	6.02	3.52	0.63	0.78
7	A'	1223	1223	47.81	4.86	0.56	0.72
8	A'	1052	1052	0.31	3.18	0.35	0.52
9	A'	947	947	18.77	3.91	0.65	0.79
10	A'	550	550	13.50	16.76	0.21	0.34
11	A'	274	274	2.14	2.77	0.39	0.56
12	A"	3088	3088	9.72	22.82	0.75	0.86
13	A"	3054	3054	5.45	89.19	0.75	0.86
14	A"	1430	1430	10.14	8.50	0.75	0.86
15	A"	1221	1221	0.40	1.42	0.75	0.86
16	A"	992	992	0.06	3.71	0.75	0.86
17	A"	749	749	4.51	0.10	0.75	0.86
18	A"	249	249	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.042	0.000
C2	0.598	-1.085	0.000
Br3	0.000	0.801	0.000
H4	1.224	-1.181	0.893
H5	1.224	-1.181	-0.893
H6	-0.197	-3.078	0.000
H7	-1.201	-1.907	0.890
H8	-1.201	-1.907	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5127	2.9001	2.1835	2.1835	1.1018	1.0973	1.0973
C2	1.5127		1.9785	1.0946	1.0946	2.1456	2.1688	2.1688
Br3	2.9001	1.9785		2.4943	2.4943	3.8836	3.0925	3.0925
H4	2.1835	1.0946	2.4943		1.7868	2.5327	2.5307	3.0958
H5	2.1835	1.0946	2.4943	1.7868		2.5327	3.0958	2.5307
H6	1.1018	2.1456	3.8836	2.5327	2.5327		1.7808	1.7808
H7	1.0973	2.1688	3.0925	2.5307	3.0958	1.7808		1.7794
H8	1.0973	2.1688	3.0925	3.0958	2.5307	1.7808	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.647	C1	C2	H4	112.767
C1	C2	H5	112.767	C2	C1	H6	109.291
C2	C1	H7	111.401	C2	C1	H8	111.401
Br3	C2	H4	104.835	Br3	C2	H5	104.835
H4	C2	H5	109.410	H6	C1	H7	108.145
H6	C1	H8	108.145	H7	C1	H8	108.348

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

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

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	-0.279
2	C	-0.182
3	Br	-0.112
4	H	0.123
5	H	0.123
6	H	0.100
7	H	0.113
8	H	0.113

	x	y	z	Total
	0.422	-1.994	0.000	2.038
CHELPG
AIM
ESP

	x	y	z
x	5.970	-0.078	0.000
y	-0.078	8.809	0.000
z	0.000	0.000	5.524

<r²>	100.354
(<r²>)^1/2	10.018

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

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

States and conformations

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