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	hartrees
Energy at 0K	-2677.698145
Energy at 298.15K	-2677.708699
HF Energy	-2677.304972
Nuclear repulsion energy	234.950482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	2972	28.73
2	A'	3172	2964	11.17
3	A'	3139	2933	5.29
4	A'	3110	2906	18.35
5	A'	1618	1512	7.31
6	A'	1606	1500	2.44
7	A'	1590	1486	3.23
8	A'	1516	1416	6.82
9	A'	1443	1348	4.67
10	A'	1340	1252	35.23
11	A'	1162	1086	5.62
12	A'	1036	968	1.68
13	A'	919	858	6.23
14	A'	703	657	19.81
15	A'	327	305	1.63
16	A'	223	208	1.42
17	A"	3236	3023	10.88
18	A"	3186	2977	25.38
19	A"	3163	2955	4.38
20	A"	1615	1509	9.06
21	A"	1405	1312	0.02
22	A"	1325	1238	0.18
23	A"	1133	1059	2.33
24	A"	915	855	0.01
25	A"	784	732	5.47
26	A"	246	230	0.04
27	A"	120	112	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.850	0.000
C2	1.521	0.636	0.000
C3	2.263	1.996	0.000
Br4	-0.943	-0.879	0.000
H5	-0.330	1.379	0.891
H6	-0.330	1.379	-0.891
H7	1.800	0.056	0.882
H8	1.800	0.056	-0.882
H9	3.344	1.840	0.000
H10	2.000	2.579	-0.887
H11	2.000	2.579	0.887

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5362	2.5369	1.9689	1.0878	1.0878	2.1556	2.1556	3.4876	2.7886	2.7886
C2	1.5362		1.5491	2.8925	2.1850	2.1850	1.0919	1.0919	2.1843	2.1883	2.1883
C3	2.5369	1.5491		4.3061	2.8110	2.8110	2.1813	2.1813	1.0923	1.0932	1.0932
Br4	1.9689	2.8925	4.3061		2.5032	2.5032	3.0283	3.0283	5.0761	4.6261	4.6261
H5	1.0878	2.1850	2.8110	2.5032		1.7824	2.5075	3.0710	3.8090	3.1675	2.6213
H6	1.0878	2.1850	2.8110	2.5032	1.7824		3.0710	2.5075	3.8090	2.6213	3.1675
H7	2.1556	1.0919	2.1813	3.0283	2.5075	3.0710		1.7637	2.5192	3.0877	2.5309
H8	2.1556	1.0919	2.1813	3.0283	3.0710	2.5075	1.7637		2.5192	2.5309	3.0877
H9	3.4876	2.1843	1.0923	5.0761	3.8090	3.8090	2.5192	2.5192		1.7716	1.7716
H10	2.7886	2.1883	1.0932	4.6261	3.1675	2.6213	3.0877	2.5309	1.7716		1.7739
H11	2.7886	2.1883	1.0932	4.6261	2.6213	3.1675	2.5309	3.0877	1.7716	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.622	C1	C2	H7	109.043
C1	C2	H8	109.043	C2	C1	Br4	110.616
C2	C1	H5	111.617	C2	C1	H6	111.617
C2	C3	H9	110.377	C2	C3	H10	110.645
C2	C3	H11	110.645	C3	C2	H7	110.168
C3	C2	H8	110.168	Br4	C1	H5	106.355
Br4	C1	H6	106.355	H5	C1	H6	110.020
H7	C2	H8	107.733	H9	C3	H10	108.318
H9	C3	H11	108.318	H10	C3	H11	108.460

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)

using model chemistry: CISD/3-21G*

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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All results from a given calculation for CH3CH2CH2Br (n-propyl bromide)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂Br (n-propyl bromide)