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	hartrees
Energy at 0K	-2654.633700
Energy at 298.15K
HF Energy	-2654.633700
Nuclear repulsion energy	161.820430

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'	3061	3061	28.02	71.40	0.58	0.73
2	A'	3044	3044	5.19	138.80	0.12	0.21
3	A'	2978	2978	24.53	243.80	0.07	0.14
4	A'	1445	1445	1.67	3.73	0.75	0.86
5	A'	1431	1431	0.52	4.38	0.72	0.84
6	A'	1360	1360	4.27	2.69	0.53	0.70
7	A'	1226	1226	54.52	7.01	0.30	0.46
8	A'	1055	1055	0.49	3.60	0.16	0.27
9	A'	948	948	19.05	4.07	0.59	0.74
10	A'	525	525	19.36	21.28	0.18	0.31
11	A'	281	281	2.86	3.53	0.27	0.43
12	A"	3120	3120	12.83	30.64	0.75	0.86
13	A"	3083	3083	8.89	76.58	0.75	0.86
14	A"	1428	1428	8.65	5.52	0.75	0.86
15	A"	1226	1226	0.32	0.65	0.75	0.86
16	A"	999	999	0.06	1.41	0.75	0.86
17	A"	757	757	3.27	0.01	0.75	0.86
18	A"	255	255	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	-2.052	0.000
C2	0.603	-1.098	0.000
Br3	0.000	0.806	0.000
H4	1.227	-1.194	0.899
H5	1.227	-1.194	-0.899
H6	-0.198	-3.089	0.000
H7	-1.204	-1.912	0.894
H8	-1.204	-1.912	-0.894

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5178	2.9153	2.1908	2.1908	1.1052	1.1004	1.1004
C2	1.5178		1.9973	1.0979	1.0979	2.1461	2.1741	2.1741
Br3	2.9153	1.9973		2.5119	2.5119	3.9002	3.1041	3.1041
H4	2.1908	1.0979	2.5119		1.7974	2.5357	2.5343	3.1043
H5	2.1908	1.0979	2.5119	1.7974		2.5357	3.1043	2.5343
H6	1.1052	2.1461	3.9002	2.5357	2.5357		1.7883	1.7883
H7	1.1004	2.1741	3.1041	2.5343	3.1043	1.7883		1.7883
H8	1.1004	2.1741	3.1041	3.1043	2.5343	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.338	C1	C2	H4	112.784
C1	C2	H5	112.784	C2	C1	H6	108.792
C2	C1	H7	111.281	C2	C1	H8	111.281
Br3	C2	H4	104.727	Br3	C2	H5	104.727
H4	C2	H5	109.888	H6	C1	H7	108.351
H6	C1	H8	108.351	H7	C1	H8	108.698

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

using model chemistry: B97D3/aug-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	0.669
2	C	0.103
3	Br	0.118
4	H	-0.192
5	H	-0.192
6	H	-0.172
7	H	-0.167
8	H	-0.167

	x	y	z	Total
	0.459	-2.252	0.000	2.299
CHELPG
AIM
ESP

	x	y	z
x	6.814	-0.038	0.000
y	-0.038	9.550	0.000
z	0.000	0.000	6.380

<r²>	107.959
(<r²>)^1/2	10.390

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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