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	hartrees
Energy at 0K	-2653.351595
Energy at 298.15K
HF Energy	-2653.351595
Nuclear repulsion energy	163.374055

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'	3123	3123	20.08	73.52	0.62	0.77
2	A'	3102	3102	6.09	128.43	0.10	0.18
3	A'	3039	3039	18.62	216.72	0.05	0.10
4	A'	1468	1468	2.33	3.57	0.75	0.86
5	A'	1452	1452	1.16	4.49	0.73	0.84
6	A'	1382	1382	6.82	2.44	0.56	0.71
7	A'	1255	1255	49.08	6.43	0.27	0.42
8	A'	1082	1082	0.27	3.94	0.16	0.27
9	A'	972	972	17.48	3.34	0.55	0.71
10	A'	570	570	16.22	20.38	0.17	0.29
11	A'	286	286	2.17	2.84	0.26	0.42
12	A"	3176	3176	8.04	27.80	0.75	0.86
13	A"	3141	3141	6.89	73.23	0.75	0.86
14	A"	1452	1452	10.17	5.64	0.75	0.86
15	A"	1247	1247	0.32	0.84	0.75	0.86
16	A"	1023	1023	0.03	1.27	0.75	0.86
17	A"	764	764	3.88	0.01	0.75	0.86
18	A"	257	257	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.036	0.000
C2	0.597	-1.077	0.000
Br3	0.000	0.797	0.000
H4	1.221	-1.179	0.893
H5	1.221	-1.179	-0.893
H6	-0.191	-3.068	0.000
H7	-1.199	-1.901	0.890
H8	-1.199	-1.901	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5121	2.8905	2.1794	2.1794	1.1007	1.0967	1.0967
C2	1.5121		1.9676	1.0945	1.0945	2.1407	2.1667	2.1667
Br3	2.8905	1.9676		2.4894	2.4894	3.8702	3.0836	3.0836
H4	2.1794	1.0945	2.4894		1.7861	2.5215	2.5254	3.0915
H5	2.1794	1.0945	2.4894	1.7861		2.5215	3.0915	2.5254
H6	1.1007	2.1407	3.8702	2.5215	2.5215		1.7810	1.7810
H7	1.0967	2.1667	3.0836	2.5254	3.0915	1.7810		1.7805
H8	1.0967	2.1667	3.0836	3.0915	2.5254	1.7810	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.670	C1	C2	H4	112.476
C1	C2	H5	112.476	C2	C1	H6	109.014
C2	C1	H7	111.308	C2	C1	H8	111.308
Br3	C2	H4	105.183	Br3	C2	H5	105.183
H4	C2	H5	109.357	H6	C1	H7	108.292
H6	C1	H8	108.292	H7	C1	H8	108.534

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

using model chemistry: B3PW91/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	0.746
2	C	0.376
3	Br	0.208
4	H	-0.367
5	H	-0.367
6	H	-0.319
7	H	-0.139
8	H	-0.139

	x	y	z	Total
	0.461	-2.192	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	6.773	-0.034	0.000
y	-0.034	9.188	0.000
z	0.000	0.000	6.370

<r²>	106.309
(<r²>)^1/2	10.311

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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