CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	77.30	kJ mol^-1	TRC
Hfg(0K)	97.50	kJ mol^-1	TRC
Entropy (298.15K)	285.51	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	16.97	kJ mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3348		1979Kal/Pow:506
2	A'	3100		1979Kal/Pow:506
3	A'	3032		1979Kal/Pow:506
4	A'	2975		1979Kal/Pow:506
5	A'	1617		1979Kal/Pow:506
6	A'	1456		1979Kal/Pow:506
7	A'	1374		1979Kal/Pow:506
8	A'	1214		1979Kal/Pow:506
9	A'	1168		1979Kal/Pow:506
10	A'	1150		1979Kal/Pow:506
11	A'	1020		1979Kal/Pow:506
12	A'	989		1979Kal/Pow:506
13	A'	805		1979Kal/Pow:506
14	A'	762		1979Kal/Pow:506
15	A'	408		1979Kal/Pow:506
16	A"	3412		1979Kal/Pow:506
17	A"	3100		1979Kal/Pow:506
18	A"	3023		1979Kal/Pow:506
19	A"	1424		1979Kal/Pow:506
20	A"	1104		1979Kal/Pow:506
21	A"	1045		1979Kal/Pow:506
22	A"	1026		1979Kal/Pow:506
23	A"	940		1979Kal/Pow:506
24	A"	884		1979Kal/Pow:506
25	A"	830		1979Kal/Pow:506
26	A"	396		1979Kal/Pow:506
27	A"	254		1979Kal/Pow:506

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.080		1	2			1969Hen/Har:700	!need more info
rNH	1.011		3	6			1969Hen/Har:700
rCC	1.520		1	4			1969Hen/Har:700
rCN	1.428		1	3			1969Hen/Har:700
aCCC	60		1	4	5		1969Hen/Har:700
aHCH	116.2		8	4	10		1969Hen/Har:700

Bond Type	Count
H-C	5
H-N	2
C-C	3
C-N	1

Atom 1	Atom 2
C1	H2
C1	N3
C1	C4
C1	C5
N3	H6
N3	H7
C4	C5
C4	H8
C4	H10
C5	H9
C5	H11

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C₁	True				1.190	1974Hel/Hel(II/6)	μ = 1.19± 0.01 μ_a=0.43+0.01 μ_c=1.11± 0.01	C_s	2	3

squib	reference	DOI
1969Hen/Har:700	Hendricksen, D.; Harmony, M. "Microwave Spectra of Nitrogen-Containing Molecules. IV. Conformation, Dipole Moment, and Quadropole Coupling Constants of Cyclopropylamine." Journal of Chemical Physics. 51, 700-705 (1969)	10.1063/1.1672059
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1979Kal/Pow:506	Kalasinsky, Powers, and Harris. Vibrational Spectra and Conformations of Cyclopropylamine. J. Phys. Chem. Vol. 83. #4. pgs. 506-510.	10.1021/j100467a016
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H7N (Cyclopropylamine)

Experimental data for C₃H₇N (Cyclopropylamine)