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	hartrees
Energy at 0K	-2653.494091
Energy at 298.15K
HF Energy	-2653.494091
Nuclear repulsion energy	164.217891

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'	3130	2993	24.07	73.25	0.46	0.63
2	A'	3114	2977	3.47	123.63	0.19	0.31
3	A'	3054	2919	17.97	175.09	0.04	0.08
4	A'	1505	1439	2.61	5.84	0.75	0.86
5	A'	1495	1430	1.96	7.44	0.74	0.85
6	A'	1422	1360	5.45	1.84	0.71	0.83
7	A'	1294	1237	49.76	3.97	0.53	0.70
8	A'	1088	1040	0.16	3.61	0.23	0.37
9	A'	988	945	15.59	3.78	0.74	0.85
10	A'	594	568	14.18	18.27	0.22	0.36
11	A'	293	280	1.68	2.36	0.40	0.57
12	A"	3182	3042	8.55	29.56	0.75	0.86
13	A"	3143	3005	7.71	77.15	0.75	0.86
14	A"	1493	1427	9.70	7.82	0.75	0.86
15	A"	1275	1219	0.41	1.87	0.75	0.86
16	A"	1047	1001	0.08	2.85	0.75	0.86
17	A"	781	747	4.18	0.08	0.75	0.86
18	A"	256	245	0.01	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.030	0.000
C2	0.595	-1.068	0.000
Br3	0.000	0.794	0.000
H4	1.215	-1.173	0.885
H5	1.215	-1.173	-0.885
H6	-0.191	-3.054	0.000
H7	-1.193	-1.895	0.883
H8	-1.193	-1.895	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5116	2.8807	2.1691	2.1691	1.0917	1.0887	1.0887
C2	1.5116		1.9540	1.0855	1.0855	2.1361	2.1588	2.1588
Br3	2.8807	1.9540		2.4753	2.4753	3.8521	3.0709	3.0709
H4	2.1691	1.0855	2.4753		1.7695	2.5094	2.5135	3.0730
H5	2.1691	1.0855	2.4753	1.7695		2.5094	3.0730	2.5135
H6	1.0917	2.1361	3.8521	2.5094	2.5094		1.7680	1.7680
H7	1.0887	2.1588	3.0709	2.5135	3.0730	1.7680		1.7664
H8	1.0887	2.1588	3.0709	3.0730	2.5135	1.7680	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.815	C1	C2	H4	112.241
C1	C2	H5	112.241	C2	C1	H6	109.217
C2	C1	H7	111.201	C2	C1	H8	111.201
Br3	C2	H4	105.458	Br3	C2	H5	105.458
H4	C2	H5	109.193	H6	C1	H7	108.354
H6	C1	H8	108.354	H7	C1	H8	108.427

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.253
2	C	-0.130
3	Br	-0.147
4	H	0.115
5	H	0.115
6	H	0.094
7	H	0.103
8	H	0.103

	x	y	z	Total
	0.469	-2.126	0.000	2.177
CHELPG
AIM
ESP

	x	y	z
x	5.637	-0.186	0.000
y	-0.186	8.373	0.000
z	0.000	0.000	5.209

<r²>	105.463
(<r²>)^1/2	10.270

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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