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	hartrees
Energy at 0K	-2654.687377
Energy at 298.15K
HF Energy	-2654.687377
Nuclear repulsion energy	162.501312

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'	3055	3013	30.28	62.99	0.30	0.46
2	A'	3040	2999	0.66	140.43	0.23	0.37
3	A'	2978	2937	22.44	217.81	0.08	0.15
4	A'	1472	1452	2.02	5.47	0.74	0.85
5	A'	1458	1438	0.80	7.49	0.75	0.86
6	A'	1384	1365	4.03	2.68	0.67	0.80
7	A'	1244	1227	52.39	5.67	0.51	0.67
8	A'	1056	1041	0.15	3.84	0.25	0.40
9	A'	951	938	18.94	3.75	0.70	0.82
10	A'	529	522	17.29	18.66	0.25	0.39
11	A'	279	275	2.72	3.16	0.37	0.54
12	A"	3111	3068	12.57	28.51	0.75	0.86
13	A"	3071	3029	8.22	81.52	0.75	0.86
14	A"	1455	1435	8.95	8.21	0.75	0.86
15	A"	1240	1223	0.38	1.64	0.75	0.86
16	A"	1009	995	0.09	2.91	0.75	0.86
17	A"	762	752	3.80	0.05	0.75	0.86
18	A"	255	251	0.01	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.047	0.000
C2	0.600	-1.092	0.000
Br3	0.000	0.803	0.000
H4	1.221	-1.186	0.891
H5	1.221	-1.186	-0.891
H6	-0.198	-3.078	0.000
H7	-1.198	-1.910	0.887
H8	-1.198	-1.910	-0.887

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5136	2.9073	2.1815	2.1815	1.0979	1.0932	1.0932
C2	1.5136		1.9878	1.0900	1.0900	2.1408	2.1656	2.1656
Br3	2.9073	1.9878		2.4979	2.4979	3.8865	3.0955	3.0955
H4	2.1815	1.0900	2.4979		1.7819	2.5279	2.5253	3.0885
H5	2.1815	1.0900	2.4979	1.7819		2.5279	3.0885	2.5253
H6	1.0979	2.1408	3.8865	2.5279	2.5279		1.7757	1.7757
H7	1.0932	2.1656	3.0955	2.5253	3.0885	1.7757		1.7742
H8	1.0932	2.1656	3.0955	3.0885	2.5253	1.7757	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.546	C1	C2	H4	112.817
C1	C2	H5	112.817	C2	C1	H6	109.077
C2	C1	H7	111.325	C2	C1	H8	111.325
Br3	C2	H4	104.706	Br3	C2	H5	104.706
H4	C2	H5	109.645	H6	C1	H7	108.269
H6	C1	H8	108.269	H7	C1	H8	108.479

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

using model chemistry: B97D3/Def2TZVPP

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	-0.147
2	C	-0.088
3	Br	-0.163
4	H	0.101
5	H	0.101
6	H	0.058
7	H	0.068
8	H	0.068

	x	y	z	Total
	0.447	-2.175	0.000	2.220
CHELPG
AIM
ESP

	x	y	z
x	6.095	-0.114	0.000
y	-0.114	8.985	0.000
z	0.000	0.000	5.676

<r²>	107.217
(<r²>)^1/2	10.355

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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