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	hartrees
Energy at 0K	-2653.495398
Energy at 298.15K
HF Energy	-2653.495398
Nuclear repulsion energy	164.225628

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'	3129	3129	23.35	74.27	0.43	0.60
2	A'	3113	3113	2.75	120.77	0.16	0.27
3	A'	3053	3053	17.60	195.63	0.04	0.08
4	A'	1505	1505	2.62	3.16	0.75	0.86
5	A'	1494	1494	1.91	5.08	0.70	0.83
6	A'	1421	1421	6.01	1.21	0.55	0.71
7	A'	1292	1292	48.06	6.76	0.25	0.40
8	A'	1088	1088	0.17	3.87	0.11	0.20
9	A'	988	988	15.53	3.08	0.69	0.82
10	A'	593	593	14.37	20.56	0.17	0.29
11	A'	293	293	1.70	2.72	0.26	0.41
12	A"	3181	3181	6.77	29.86	0.75	0.86
13	A"	3141	3141	7.92	66.11	0.75	0.86
14	A"	1491	1491	10.44	5.18	0.75	0.86
15	A"	1274	1274	0.24	0.89	0.75	0.86
16	A"	1046	1046	0.03	1.01	0.75	0.86
17	A"	779	779	3.66	0.01	0.75	0.86
18	A"	256	256	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.030	0.000
C2	0.595	-1.068	0.000
Br3	0.000	0.794	0.000
H4	1.215	-1.173	0.885
H5	1.215	-1.173	-0.885
H6	-0.191	-3.053	0.000
H7	-1.193	-1.894	0.883
H8	-1.193	-1.894	-0.883

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5115	2.8803	2.1691	2.1691	1.0916	1.0887	1.0887
C2	1.5115		1.9541	1.0853	1.0853	2.1355	2.1586	2.1586
Br3	2.8803	1.9541		2.4751	2.4751	3.8515	3.0704	3.0704
H4	2.1691	1.0853	2.4751		1.7697	2.5090	2.5132	3.0728
H5	2.1691	1.0853	2.4751	1.7697		2.5090	3.0728	2.5132
H6	1.0916	2.1355	3.8515	2.5090	2.5090		1.7680	1.7680
H7	1.0887	2.1586	3.0704	2.5132	3.0728	1.7680		1.7664
H8	1.0887	2.1586	3.0704	3.0728	2.5132	1.7680	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.790	C1	C2	H4	112.251
C1	C2	H5	112.251	C2	C1	H6	109.185
C2	C1	H7	111.197	C2	C1	H8	111.197
Br3	C2	H4	105.444	Br3	C2	H5	105.444
H4	C2	H5	109.224	H6	C1	H7	108.367
H6	C1	H8	108.367	H7	C1	H8	108.442

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

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

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	-1.323
2	C	0.071
3	Br	-0.502
4	H	0.268
5	H	0.268
6	H	0.419
7	H	0.400
8	H	0.400

	x	y	z	Total
	0.471	-2.132	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	6.711	-0.054	0.000
y	-0.054	9.007	0.000
z	0.000	0.000	6.337

<r²>	105.485
(<r²>)^1/2	10.271

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

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

States and conformations

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