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	hartrees
Energy at 0K	-2651.052517
Energy at 298.15K
HF Energy	-2651.052517
Nuclear repulsion energy	162.590674

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'	3168	3021	26.38	63.27	0.28	0.44
2	A'	3154	3008	0.87	135.10	0.31	0.47
3	A'	3077	2935	17.10	153.84	0.06	0.12
4	A'	1546	1474	6.30	17.73	0.73	0.85
5	A'	1528	1457	3.37	14.91	0.75	0.85
6	A'	1470	1402	10.96	8.12	0.67	0.80
7	A'	1310	1249	52.17	5.77	0.64	0.78
8	A'	1117	1065	0.55	7.51	0.62	0.76
9	A'	1020	972	20.90	5.33	0.73	0.84
10	A'	553	527	19.25	22.13	0.32	0.49
11	A'	288	275	3.21	3.50	0.55	0.71
12	A"	3239	3089	10.74	39.93	0.75	0.86
13	A"	3185	3038	9.08	80.66	0.75	0.86
14	A"	1533	1462	12.32	22.01	0.75	0.86
15	A"	1299	1239	1.13	8.06	0.75	0.86
16	A"	1052	1003	0.02	11.32	0.75	0.86
17	A"	796	759	7.62	1.54	0.75	0.86
18	A"	263	251	0.00	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.581	-2.027	0.000
C2	0.613	-1.106	0.000
Br3	0.000	0.800	0.000
H4	1.228	-1.200	0.892
H5	1.228	-1.200	-0.892
H6	-0.246	-3.069	0.000
H7	-1.201	-1.867	0.884
H8	-1.201	-1.867	-0.884

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5081	2.8856	2.1793	2.1793	1.0947	1.0910	1.0910
C2	1.5081		2.0018	1.0869	1.0869	2.1428	2.1563	2.1563
Br3	2.8856	2.0018		2.5105	2.5105	3.8765	3.0550	3.0550
H4	2.1793	1.0869	2.5105		1.7831	2.5413	2.5181	3.0809
H5	2.1793	1.0869	2.5105	1.7831		2.5413	3.0809	2.5181
H6	1.0947	2.1428	3.8765	2.5413	2.5413		1.7712	1.7712
H7	1.0910	2.1563	3.0550	2.5181	3.0809	1.7712		1.7673
H8	1.0910	2.1563	3.0550	3.0809	2.5181	1.7712	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	109.799	C1	C2	H4	113.243
C1	C2	H5	113.243	C2	C1	H6	109.809
C2	C1	H7	111.109	C2	C1	H8	111.109
Br3	C2	H4	104.827	Br3	C2	H5	104.827
H4	C2	H5	110.223	H6	C1	H7	108.266
H6	C1	H8	108.266	H7	C1	H8	108.185

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

using model chemistry: B1B95/6-31G

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	-0.442
2	C	-0.531
3	Br	-0.017
4	H	0.225
5	H	0.225
6	H	0.171
7	H	0.185
8	H	0.185

	x	y	z	Total
	0.521	-2.336	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	3.891	-0.523	0.000
y	-0.523	7.126	0.000
z	0.000	0.000	3.550

<r²>	106.434
(<r²>)^1/2	10.317

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

using model chemistry: B1B95/6-31G

States and conformations

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