CCCBDB listing of experimental data page 2

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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'	2991		webbook
2	A'	2901		webbook
4	A'	1564		webbook
5	A'	1348		webbook
6	A'	967		webbook
7	A'	842		webbook
8	A'	574		webbook
9	A"	2955		webbook
10	A"	1410		webbook
11	A"	916		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNO	1.211		2	3			1978Tur/Cox:533-559
rCN	1.482		1	2			1978Tur/Cox:533-559
rCH	1.094		1	4			1978Tur/Cox:533-559	symmetric H
rCH	1.092		1	5			1978Tur/Cox:533-559	out of plane
aCNO	113.16		1	2	3		1978Tur/Cox:533-559
aHCN	111.08		2	1	4		1978Tur/Cox:533-559
aHCN	107.26		2	1	5		1978Tur/Cox:533-559	out of plane H
aHCH	109.27		5	1	6		1978Tur/Cox:533-559	out of plane Hs

Atom	x (Å)	y (Å)	z (Å)
C1	-1.1864	-0.1800	0.0000
N2	0.1245	0.5113	0.0000
O3	1.0653	-0.2516	0.0000
H4	-1.0582	-1.2665	0.0000
H5	-1.7261	0.1489	0.8905
H6	-1.7261	0.1489	-0.8905

	C1	N2	O3	H4	H5	H6
C1		1.4820	2.2528	1.0940	1.0920	1.0920
N2	1.4820		1.2112	2.1353	2.0854	2.0854
O3	2.2528	1.2112		2.3536	2.9572	2.9572
H4	1.0940	2.1353	2.3536		1.8007	1.8007
H5	1.0920	2.0854	2.9572	1.8007		1.7810
H6	1.0920	2.0854	2.9572	1.8007	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	113.156	N2	C1	H4	111.075
N2	C1	H5	107.258	N2	C1	H6	107.258
H4	C1	H5	110.918	H4	C1	H6	110.918
H5	C1	H6	109.270

	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	2.262	0.516		2.320	1978Tur/Cox:533-559	x=a y=b MW μ₀ ± 0.004 D	C_s	2	3

squib	reference	DOI
1978Tur/Cox:533-559	PH Turner, AP Cox "Microwave spectrum, structure, dipole moment and centrifugal distortion of nitrosomethane. Dipole moment of acetaldehyde" J. Chem. Soc., Faraday Trans. 2, 1978,74, 533-559	10.1039/F29787400533
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	3
C-N	1
N=O	1

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Experimental data for CH3NO (nitrosomethane)

Experimental data for CH₃NO (nitrosomethane)