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	hartrees
Energy at 0K	-2653.399710
Energy at 298.15K
HF Energy	-2653.399710
Nuclear repulsion energy	163.697850

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'	3135	3135	21.75	72.74	0.60	0.75
2	A'	3114	3114	6.90	119.56	0.10	0.18
3	A'	3050	3050	19.14	194.72	0.04	0.07
4	A'	1478	1478	2.40	3.37	0.75	0.86
5	A'	1465	1465	1.47	4.37	0.69	0.82
6	A'	1397	1397	7.23	1.74	0.58	0.73
7	A'	1275	1275	49.52	5.88	0.27	0.43
8	A'	1087	1087	0.08	4.42	0.14	0.24
9	A'	984	984	15.97	3.04	0.62	0.77
10	A'	589	589	15.91	20.95	0.17	0.30
11	A'	295	295	1.81	2.78	0.26	0.41
12	A"	3188	3188	7.63	29.54	0.75	0.86
13	A"	3151	3151	8.41	65.67	0.75	0.86
14	A"	1466	1466	10.35	5.18	0.75	0.86
15	A"	1259	1259	0.31	0.96	0.75	0.86
16	A"	1038	1038	0.04	1.14	0.75	0.86
17	A"	773	773	3.64	0.00	0.75	0.86
18	A"	261	261	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.033	0.000
C2	0.597	-1.071	0.000
Br3	0.000	0.795	0.000
H4	1.221	-1.178	0.892
H5	1.221	-1.178	-0.892
H6	-0.189	-3.063	0.000
H7	-1.198	-1.897	0.891
H8	-1.198	-1.897	-0.891

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5153	2.8860	2.1786	2.1786	1.0995	1.0965	1.0965
C2	1.5153		1.9595	1.0939	1.0939	2.1417	2.1678	2.1678
Br3	2.8860	1.9595		2.4863	2.4863	3.8631	3.0783	3.0783
H4	2.1786	1.0939	2.4863		1.7849	2.5171	2.5237	3.0899
H5	2.1786	1.0939	2.4863	1.7849		2.5171	3.0899	2.5237
H6	1.0995	2.1417	3.8631	2.5171	2.5171		1.7814	1.7814
H7	1.0965	2.1678	3.0783	2.5237	3.0899	1.7814		1.7810
H8	1.0965	2.1678	3.0783	3.0899	2.5237	1.7814	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.671	C1	C2	H4	112.211
C1	C2	H5	112.211	C2	C1	H6	108.939
C2	C1	H7	111.184	C2	C1	H8	111.184
Br3	C2	H4	105.497	Br3	C2	H5	105.497
H4	C2	H5	109.330	H6	C1	H7	108.423
H6	C1	H8	108.423	H7	C1	H8	108.608

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	0.792
2	C	0.437
3	Br	0.208
4	H	-0.389
5	H	-0.389
6	H	-0.333
7	H	-0.163
8	H	-0.163

	x	y	z	Total
	0.475	-2.197	0.000	2.248
CHELPG
AIM
ESP

	x	y	z
x	6.743	-0.059	0.000
y	-0.059	9.070	0.000
z	0.000	0.000	6.362

<r²>	106.003
(<r²>)^1/2	10.296

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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