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	hartrees
Energy at 0K	-2651.151194
Energy at 298.15K
HF Energy	-2651.151194
Nuclear repulsion energy	164.244015

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'	3248	2951	32.02	98.04	0.05	0.10
2	A'	3223	2928	8.74	89.98	0.49	0.66
3	A'	3161	2872	27.68	182.29	0.07	0.12
4	A'	1615	1467	1.76	1.64	0.73	0.85
5	A'	1611	1463	1.54	6.73	0.66	0.80
6	A'	1539	1398	2.83	0.77	0.65	0.79
7	A'	1398	1270	71.68	8.13	0.28	0.44
8	A'	1158	1052	0.65	5.00	0.10	0.18
9	A'	1038	943	13.90	3.90	0.73	0.84
10	A'	602	547	28.46	28.20	0.20	0.34
11	A'	307	279	2.36	3.20	0.25	0.40
12	A"	3307	3005	9.41	38.02	0.75	0.86
13	A"	3247	2950	15.47	58.43	0.75	0.86
14	A"	1602	1456	8.55	5.27	0.75	0.86
15	A"	1372	1246	0.12	0.97	0.75	0.86
16	A"	1128	1025	0.12	0.90	0.75	0.86
17	A"	831	755	2.67	0.00	0.75	0.86
18	A"	275	250	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	-2.033	0.000
C2	0.596	-1.070	0.000
Br3	0.000	0.794	0.000
H4	1.209	-1.172	0.878
H5	1.209	-1.172	-0.878
H6	-0.191	-3.049	0.000
H7	-1.188	-1.899	0.877
H8	-1.188	-1.899	-0.877

	C1	C2	Br3	H4	H5	H6	H7	H8
C1		1.5127	2.8840	2.1636	2.1636	1.0849	1.0809	1.0809
C2	1.5127		1.9575	1.0759	1.0759	2.1294	2.1539	2.1539
Br3	2.8840	1.9575		2.4696	2.4696	3.8479	3.0715	3.0715
H4	2.1636	1.0759	2.4696		1.7565	2.5011	2.5050	3.0589
H5	2.1636	1.0759	2.4696	1.7565		2.5011	3.0589	2.5050
H6	1.0849	2.1294	3.8479	2.5011	2.5011		1.7567	1.7567
H7	1.0809	2.1539	3.0715	2.5050	3.0589	1.7567		1.7547
H8	1.0809	2.1539	3.0715	3.0589	2.5050	1.7567	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br3	111.786	C1	C2	H4	112.308
C1	C2	H5	112.308	C2	C1	H6	109.013
C2	C1	H7	111.203	C2	C1	H8	111.203
Br3	C2	H4	105.272	Br3	C2	H5	105.272
H4	C2	H5	109.434	H6	C1	H7	108.411
H6	C1	H8	108.411	H7	C1	H8	108.518

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.777
2	C	-0.487
3	Br	-0.108
4	H	0.289
5	H	0.289
6	H	0.261
7	H	0.266
8	H	0.266

	x	y	z	Total
	0.544	-2.386	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	6.331	-0.140	0.000
y	-0.140	8.692	0.000
z	0.000	0.000	5.982

<r²>	105.715
(<r²>)^1/2	10.282

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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