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	hartrees
Energy at 0K	-21.042574
Energy at 298.15K	-21.048744
Nuclear repulsion energy	44.364718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3122	31.56
2	A	3160	3025	24.65
3	A	3156	3021	42.82
4	A	3152	3017	51.89
5	A	3086	2954	26.84
6	A	3072	2940	31.55
7	A	2999	2871	39.14
8	A	1497	1433	5.39
9	A	1491	1427	8.09
10	A	1463	1401	1.79
11	A	1453	1391	4.06
12	A	1404	1344	3.67
13	A	1340	1283	1.67
14	A	1249	1195	0.27
15	A	1156	1106	0.25
16	A	1101	1053	0.61
17	A	1028	984	2.40
18	A	914	875	2.92
19	A	880	842	0.96
20	A	727	696	2.76
21	A	457	437	92.87
22	A	354	339	4.10
23	A	245	235	0.08
24	A	67	64	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	-0.298	-0.031
C2	0.077	0.566	0.051
C3	-1.230	-0.248	-0.037
H4	-2.115	0.403	0.051
H5	-1.293	-0.783	-0.999
H6	-1.280	-1.000	0.768
H7	0.080	1.141	1.002
H8	0.106	1.328	-0.748
H9	2.280	0.128	-0.298
H10	1.289	-1.333	0.324

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5066	2.5389	3.4954	2.8180	2.7984	2.1554	2.1457	1.0944	1.0947
C2	1.5066		1.5425	2.1980	2.1911	2.1926	1.1109	1.1044	2.2736	2.2695
C3	2.5389	1.5425		1.1023	1.1022	1.1029	2.1743	2.1846	3.5400	2.7663
H4	3.4954	2.1980	1.1023		1.7847	1.7830	2.5036	2.5347	4.4178	3.8308
H5	2.8180	2.1911	1.1022	1.7847		1.7807	3.0972	2.5447	3.7536	2.9530
H6	2.7984	2.1926	1.1029	1.7830	1.7807		2.5473	3.1042	3.8840	2.6282
H7	2.1554	1.1109	2.1743	2.5036	3.0972	2.5473		1.7597	2.7492	2.8360
H8	2.1457	1.1044	2.1846	2.5347	2.5447	3.1042	1.7597		2.5241	3.1034
H9	1.0944	2.2736	3.5400	4.4178	3.7536	3.8840	2.7492	2.5241		1.8724
H10	1.0947	2.2695	2.7663	3.8308	2.9530	2.6282	2.8360	3.1034	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.745	C1	C2	H7	109.944
C1	C2	H8	109.568	C2	C1	H9	121.072
C2	C1	H10	120.671	C2	C3	H4	111.330
C2	C3	H5	110.786	C2	C3	H6	110.863
C3	C2	H7	108.974	C3	C2	H8	110.150
H4	C3	H5	108.104	H4	C3	H6	107.904
H5	C3	H6	107.712	H7	C2	H8	105.183
H9	C1	H10	117.597

All results from a given calculation for C₃H₇ (n-Propyl radical)

using model chemistry: B1B95/CEP-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.551
2	C	-0.050
3	C	-0.509
4	H	0.164
5	H	0.146
6	H	0.141
7	H	0.124
8	H	0.130
9	H	0.213
10	H	0.193

	x	y	z	Total
	-0.203	0.245	0.171	0.361
CHELPG
AIM
ESP

	x	y	z
x	5.362	-0.198	-0.114
y	-0.198	4.573	-0.029
z	-0.114	-0.029	3.813

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₃H₇ (n-Propyl radical)