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'	3027		1966Har/Wil:678
2	A'	2955
3	A'	2330
4	A'	1447
5	A'	1288
6	A'	980
7	A'	712
8	A'	590
9	A"	3032
10	A"	1433
11	A"	921
12	A"	145

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSeH	1.473	0.020	1	3			1976Hellwege(II/7)	r0
rCSe	1.959	0.010	1	2			1976Hellwege(II/7)
rCH	1.088	0.010	2	4			1976Hellwege(II/7)
aHSeC	95.45	2	2	1	3		1976Hellwege(II/7)
aHCH	110	1	4	2	5		1976Hellwege(II/7)	methyl tilt = 1.5

Atom	x (Å)	y (Å)	z (Å)
Se1	0.0327	-0.4217	0.0000
C2	0.0327	1.5373	0.0000
H3	-1.4336	-0.5616	0.0000
H4	1.0703	1.8645	0.0000
H5	-0.4722	1.9049	0.8909
H6	-0.4722	1.9049	-0.8909

	Se1	C2	H3	H4	H5	H6
Se1		1.9590	1.4730	2.5106	2.5420	2.5420
C2	1.9590		2.5604	1.0880	1.0880	1.0880
H3	1.4730	2.5604		3.4865	2.7931	2.7931
H4	2.5106	1.0880	3.4865		1.7818	1.7818
H5	2.5420	1.0880	2.7931	1.7818		1.7818
H6	2.5420	1.0880	2.7931	1.7818	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	107.500	Se1	C2	H5	109.745
Se1	C2	H6	109.745	C2	Se1	H3	95.450
H4	C2	H5	109.938	H4	C2	H6	109.938
H5	C2	H6	109.938

	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	1.253	0.314	0.000	1.291	1973Tho:70	x=a y=b	C_s	2	3

squib	reference	DOI
1966Har/Wil:678	AB Harvey, MK Wilson "Vibrational Spectrum of Methaneselenol" J. Chem. Phys. 45, 678 (1966)	10.1063/1.1727628
1973Tho:70	CH Thomas "Microwave spectrum, barrier to internal rotation, structure, and dipole moment of methane selenol" J. Chem. Phys. 59(1), 70, 1973	10.1063/1.1679859
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.

Bond Type	Count
C-Se	1
H-Se	1
H-C	3

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Experimental data for CH3SeH (Methane selenol)

Experimental data for CH₃SeH (Methane selenol)