CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-101.70	8.00	kJ mol^-1	JANAF
Hfg(0K)	-98.70	8.00	kJ mol^-1	JANAF
Entropy (298.15K)	238.23		J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	10.96		kJ mol^-1	JANAF
Heat Capacity (298.15K)	45.03		J K^-1 mol^-1	webbook

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'	3538		VEEL5
2	A'	2269		VEEL5
3	A'	1327		VEEL5
4	A'	777		VEEL5
5	A'	577		VEEL5
6	A"	656		VEEL5

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNH	0.995		1	2			1997Bro/Ber:9764
rCN	1.214		2	3			1997Bro/Ber:9764
rCO	1.164		3	4			1993Eas/Joh:1299	derived from earlier work, mistype in 1997BRO/BER:9764
aHNC	123.9		1	2	3		1997Bro/Ber:9764
aNCO	172.6		2	3	4		1997Bro/Ber:9764

Atom	x (Å)	y (Å)
H1	1.3770	-1.3334
N2	0.4122	-1.0919
C3	0.0000	0.0500
O4	-0.5328	1.0846

	H1	N2	C3	O4
H1		0.9946	1.9519	3.0812
N2	0.9946		1.2140	2.3727
C3	1.9519	1.2140		1.1637
O4	3.0812	2.3727	1.1637

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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^'	C_s	True	1.613				1974Hel/Hel(II/6)	μ_a = 1.613 ± 0.02	C_s	2	3

Vibrational Quantum numbers	Dip x	Squib	Comment
K=0	1.613	1974Hel/Hel(II/6)	± 0.002
K=1	1.575	1974Hel/Hel(II/6)	± 0.002
K=2	1.540	1974Hel/Hel(II/6)	± 0.001
K=3	1.500	1974Hel/Hel(II/6)	± 0.002

squib	reference	DOI
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
1993Eas/Joh:1299	ALL East, CS Johnson, WD Allen, Charaterization of the X 1A' state of isocyanic acid, J. Chem. Phys. 98(2), 1299, 1993.	10.1063/1.464298
1997Bro/Ber:9764	Brown, Berghout, Crim, Raman Spectroscopy of the N-C-) symmetric (v3) and antisymmetric (v2) stretch fundamentals in HNCO, J. of Chem Phys., Vol. 107, #23, pgs. 9764-9771	10.1063/1.475274
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-N	1
C=N	1
C=O	1

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Experimental data for HNCO (Isocyanic acid)