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	hartrees
Energy at 0K	-131.900940
Energy at 298.15K	-131.911253
HF Energy	-131.900940
Nuclear repulsion energy	106.527550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3014	48.71
2	A'	3117	2997	20.38
3	A'	3070	2951	14.76
4	A'	3038	2921	34.72
5	A'	1532	1472	13.87
6	A'	1521	1462	3.92
7	A'	1496	1439	3.56
8	A'	1436	1381	10.76
9	A'	1370	1317	8.34
10	A'	1269	1220	42.04
11	A'	1130	1086	5.43
12	A'	1044	1003	5.87
13	A'	912	877	16.18
14	A'	617	593	35.17
15	A'	294	282	3.38
16	A'	206	198	2.23
17	A"	3202	3078	23.27
18	A"	3137	3016	58.99
19	A"	3111	2991	1.41
20	A"	1520	1462	13.86
21	A"	1319	1268	0.20
22	A"	1248	1200	0.12
23	A"	1058	1017	3.77
24	A"	867	834	0.01
25	A"	764	734	10.46
26	A"	221	212	0.05
27	A"	104	100	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.000
C2	1.523	0.730	0.000
C3	2.211	2.116	0.000
Br4	-0.928	-0.938	0.000
H5	-0.376	1.377	0.897
H6	-0.376	1.377	-0.897
H7	1.835	0.157	0.882
H8	1.835	0.157	-0.882
H9	3.302	1.998	0.000
H10	1.937	2.700	-0.889
H11	1.937	2.700	0.889

	C1	C2	C3	Br4	H5	H6	H7	H8	H9	H10	H11
C1		1.5300	2.5334	2.0415	1.0925	1.0925	2.1609	2.1609	3.4860	2.8024	2.8024
C2	1.5300		1.5482	2.9646	2.1978	2.1978	1.0972	1.0972	2.1850	2.2009	2.2009
C3	2.5334	1.5482		4.3803	2.8368	2.8368	2.1811	2.1811	1.0970	1.0982	1.0982
Br4	2.0415	2.9646	4.3803		2.5435	2.5435	3.1011	3.1011	5.1493	4.7155	4.7155
H5	1.0925	2.1978	2.8368	2.5435		1.7945	2.5258	3.0897	3.8367	3.2079	2.6648
H6	1.0925	2.1978	2.8368	2.5435	1.7945		3.0897	2.5258	3.8367	2.6648	3.2079
H7	2.1609	1.0972	2.1811	3.1011	2.5258	3.0897		1.7644	2.5133	3.1004	2.5449
H8	2.1609	1.0972	2.1811	3.1011	3.0897	2.5258	1.7644		2.5133	2.5449	3.1004
H9	3.4860	2.1850	1.0970	5.1493	3.8367	3.8367	2.5133	2.5133		1.7739	1.7739
H10	2.8024	2.2009	1.0982	4.7155	3.2079	2.6648	3.1004	2.5449	1.7739		1.7772
H11	2.8024	2.2009	1.0982	4.7155	2.6648	3.2079	2.5449	3.1004	1.7739	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	110.772	C1	C2	H7	109.572
C1	C2	H8	109.572	C2	C1	Br4	111.409
C2	C1	H5	112.801	C2	C1	H6	112.801
C2	C3	H9	110.218	C2	C3	H10	111.409
C2	C3	H11	111.409	C3	C2	H7	109.902
C3	C2	H8	109.902	Br4	C1	H5	104.381
Br4	C1	H6	104.381	H5	C1	H6	110.426
H7	C2	H8	107.046	H9	C3	H10	107.818
H9	C3	H11	107.818	H10	C3	H11	108.022

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

using model chemistry: B3LYP/SDD

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	-0.576
2	C	-0.271
3	C	-0.621
4	Br	-0.066
5	H	0.253
6	H	0.253
7	H	0.209
8	H	0.209
9	H	0.213
10	H	0.198
11	H	0.198

	x	y	z	Total
	1.601	2.278	0.000	2.784
CHELPG
AIM
ESP

	x	y	z
x	7.061	2.559	0.000
y	2.559	8.536	0.000
z	0.000	0.000	4.708

<r²>	164.617
(<r²>)^1/2	12.830

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

using model chemistry: B3LYP/SDD

States and conformations

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