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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	-452.175786
Energy at 298.15K	-452.179450
HF Energy	-452.118916
Nuclear repulsion energy	55.310317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3419	3.48
2	A'	2453	2453	51.18
3	A'	1692	1692	14.17
4	A'	982	982	22.11
5	A'	891	891	57.19
6	A'	522	522	43.08
7	A"	3542	3542	4.00
8	A"	1144	1144	0.31
9	A"	437	437	96.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.174	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		1.8232	2.4128	1.0221	1.0221
S2	1.8232		1.3712	2.3568	2.3568
H3	2.4128	1.3712		3.0769	3.0769
H4	1.0221	2.3568	3.0769		1.6840
H5	1.0221	2.3568	3.0769	1.6840

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-452.172934
Energy at 298.15K	-452.176538
HF Energy	-452.116584
Nuclear repulsion energy	56.101110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3497	1.99
2	A'	2266	2266	164.42
3	A'	1671	1671	7.99
4	A'	970	970	40.86
5	A'	834	834	27.97
6	A'	366	366	271.81
7	A"	3637	3637	12.45
8	A"	1102	1102	2.60
9	A"	568	568	4.81

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	-0.247	1.569	0.859
H5	-0.247	1.569	-0.859

	N1	S2	H3	H4	H5
N1		1.7707	2.4998	1.0145	1.0145
S2	1.7707		1.3948	2.3863	2.3863
H3	2.4998	1.3948		2.8663	2.8663
H4	1.0145	2.3863	2.8663		1.7178
H5	1.0145	2.3863	2.8663	1.7178

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.094		S2	N1	H4	108.556
S2	N1	H5	108.556		H4	N1	H5	110.936

Number	Element	Mulliken
1	N	-0.759
2	S	0.075
3	H	0.082
4	H	0.301
5	H	0.301

	x	y	z	Total
	0.636	0.874	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	2.866	0.742	0.000
y	0.742	4.087	0.000
z	0.000	0.000	1.954

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)