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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-452.177912
Energy at 298.15K	-452.181576
HF Energy	-452.118920
Nuclear repulsion energy	55.313290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3256	3.50
2	A'	2452	2335	51.26
3	A'	1691	1610	14.19
4	A'	982	935	21.92
5	A'	891	848	57.30
6	A'	521	496	43.42
7	A"	3543	3373	4.04
8	A"	1144	1089	0.31
9	A"	437	416	96.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.173	0.000
S2	0.015	-0.650	0.000
H3	-1.345	-0.819	0.000
H4	0.495	1.499	0.842
H5	0.495	1.499	-0.842

	N1	S2	H3	H4	H5
N1		1.8230	2.4128	1.0220	1.0220
S2	1.8230		1.3712	2.3568	2.3568
H3	2.4128	1.3712		3.0769	3.0769
H4	1.0220	2.3568	3.0769		1.6841
H5	1.0220	2.3568	3.0769	1.6841

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-452.175072
Energy at 298.15K	-452.178674
HF Energy	-452.116589
Nuclear repulsion energy	56.106996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3330	2.02
2	A'	2265	2156	164.67
3	A'	1671	1591	7.91
4	A'	970	923	40.81
5	A'	834	794	27.66
6	A'	364	347	273.49
7	A"	3639	3464	12.59
8	A"	1102	1049	2.65
9	A"	569	542	4.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.077	1.137	0.000
S2	0.077	-0.633	0.000
H3	-1.278	-0.963	0.000
H4	-0.246	1.570	0.859
H5	-0.246	1.570	-0.859

	N1	S2	H3	H4	H5
N1		1.7703	2.4995	1.0144	1.0144
S2	1.7703		1.3949	2.3864	2.3864
H3	2.4995	1.3949		2.8670	2.8670
H4	1.0144	2.3864	2.8670		1.7179
H5	1.0144	2.3864	2.8670	1.7179

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.102		S2	N1	H4	108.571
S2	N1	H5	108.571		H4	N1	H5	110.953

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.678		S2	N1	H4	115.244
S2	N1	H5	115.244		H4	N1	H5	115.732

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)