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	hartrees
Energy at 0K	-2652.954655
Energy at 298.15K
HF Energy	-2652.954655
Nuclear repulsion energy	162.868351

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'	3036	3036	19.98	72.45	0.46	0.63
2	A'	3021	3021	2.21	142.29	0.14	0.25
3	A'	2964	2964	17.35	244.45	0.07	0.13
4	A'	1445	1445	2.70	3.35	0.75	0.86
5	A'	1432	1432	1.16	5.30	0.73	0.85
6	A'	1356	1356	5.90	2.46	0.50	0.66
7	A'	1223	1223	45.83	7.77	0.25	0.39
8	A'	1051	1051	0.36	3.08	0.14	0.25
9	A'	946	946	18.81	3.96	0.52	0.69
10	A'	550	550	14.19	19.06	0.16	0.28
11	A'	275	275	2.24	2.96	0.26	0.41
12	A"	3086	3086	7.18	26.01	0.75	0.86
13	A"	3052	3052	5.45	80.04	0.75	0.86
14	A"	1428	1428	10.46	5.48	0.75	0.86
15	A"	1221	1221	0.26	0.63	0.75	0.86
16	A"	994	994	0.02	1.29	0.75	0.86
17	A"	748	748	4.00	0.02	0.75	0.86
18	A"	247	247	0.00	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	-2.043	0.000
C2	0.598	-1.084	0.000
Br3	0.000	0.800	0.000
H4	1.223	-1.180	0.893
H5	1.223	-1.180	-0.893
H6	-0.194	-3.077	0.000
H7	-1.201	-1.908	0.890
H8	-1.201	-1.908	-0.890

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5128	2.9002	2.1832	2.1832	1.1016	1.0973	1.0973
C2	1.5128		1.9773	1.0945	1.0945	2.1442	2.1692	2.1692
Br3	2.9002	1.9773		2.4932	2.4932	3.8823	3.0937	3.0937
H4	2.1832	1.0945	2.4932		1.7865	2.5305	2.5307	3.0957
H5	2.1832	1.0945	2.4932	1.7865		2.5305	3.0957	2.5307
H6	1.1016	2.1442	3.8823	2.5305	2.5305		1.7808	1.7808
H7	1.0973	2.1692	3.0937	2.5307	3.0957	1.7808		1.7796
H8	1.0973	2.1692	3.0937	3.0957	2.5307	1.7808	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.711	C1	C2	H4	112.739
C1	C2	H5	112.739	C2	C1	H6	109.185
C2	C1	H7	111.422	C2	C1	H8	111.422
Br3	C2	H4	104.839	Br3	C2	H5	104.839
H4	C2	H5	109.399	H6	C1	H7	108.166
H6	C1	H8	108.166	H7	C1	H8	108.372

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

using model chemistry: PBEPBEultrafine/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	-0.575
2	C	0.146
3	Br	-0.626
4	H	0.157
5	H	0.157
6	H	0.138
7	H	0.301
8	H	0.301

	x	y	z	Total
	0.439	-2.118	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	7.074	0.016	0.000
y	0.016	9.598	0.000
z	0.000	0.000	6.637

<r²>	107.050
(<r²>)^1/2	10.346

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

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

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