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	hartrees
Energy at 0K	-2652.849750
Energy at 298.15K
HF Energy	-2652.849750
Nuclear repulsion energy	162.299583

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'	3054	3036	14.89	89.46	0.70	0.83
2	A'	3024	3007	9.09	135.28	0.11	0.20
3	A'	2971	2954	17.03	186.88	0.06	0.12
4	A'	1423	1414	1.89	12.75	0.75	0.86
5	A'	1411	1403	0.96	8.49	0.74	0.85
6	A'	1339	1331	3.64	6.76	0.68	0.81
7	A'	1211	1204	54.25	4.51	0.69	0.82
8	A'	1057	1051	0.77	3.94	0.51	0.67
9	A'	947	942	18.29	3.79	0.66	0.79
10	A'	551	548	14.92	15.45	0.25	0.40
11	A'	277	276	2.61	3.00	0.49	0.66
12	A"	3098	3080	11.32	15.25	0.75	0.86
13	A"	3071	3053	2.65	116.05	0.75	0.86
14	A"	1403	1395	8.79	14.68	0.75	0.86
15	A"	1208	1201	0.66	3.04	0.75	0.86
16	A"	984	978	0.01	6.69	0.75	0.86
17	A"	747	743	5.26	0.31	0.75	0.86
18	A"	258	256	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	-2.049	0.000
C2	0.598	-1.086	0.000
Br3	0.000	0.803	0.000
H4	1.232	-1.184	0.901
H5	1.232	-1.184	-0.901
H6	-0.190	-3.092	0.000
H7	-1.209	-1.915	0.898
H8	-1.209	-1.915	-0.898

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5166	2.9084	2.1953	2.1953	1.1115	1.1075	1.1075
C2	1.5166		1.9806	1.1058	1.1058	2.1554	2.1809	2.1809
Br3	2.9084	1.9806		2.5047	2.5047	3.8991	3.1065	3.1065
H4	2.1953	1.1058	2.5047		1.8017	2.5445	2.5474	3.1183
H5	2.1953	1.1058	2.5047	1.8017		2.5445	3.1183	2.5474
H6	1.1115	2.1554	3.8991	2.5445	2.5445		1.7967	1.7967
H7	1.1075	2.1809	3.1065	2.5474	3.1183	1.7967		1.7954
H8	1.1075	2.1809	3.1065	3.1183	2.5474	1.7967	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.849	C1	C2	H4	112.741
C1	C2	H5	112.741	C2	C1	H6	109.229
C2	C1	H7	111.469	C2	C1	H8	111.469
Br3	C2	H4	104.918	Br3	C2	H5	104.918
H4	C2	H5	109.103	H6	C1	H7	108.131
H6	C1	H8	108.131	H7	C1	H8	108.297

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

using model chemistry: PBEPBEultrafine/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	-0.047
2	C	-0.154
3	Br	-0.120
4	H	0.084
5	H	0.084
6	H	0.045
7	H	0.054
8	H	0.054

	x	y	z	Total
	0.421	-1.975	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	4.943	-0.201	0.000
y	-0.201	7.835	0.000
z	0.000	0.000	4.506

<r²>	107.253
(<r²>)^1/2	10.356

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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