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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	-454.322909
Energy at 298.15K	-454.326675
HF Energy	-453.741051
Nuclear repulsion energy	58.161749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3372	11.34
2	A'	2733	2576	5.43
3	A'	1636	1542	13.86
4	A'	1063	1002	7.59
5	A'	882	831	29.24
6	A'	646	609	107.04
7	A"	3681	3470	38.12
8	A"	1135	1070	1.29
9	A"	448	423	44.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.095	0.000
S2	0.016	-0.612	0.000
H3	-1.309	-0.779	0.000
H4	0.473	1.453	0.825
H5	0.473	1.453	-0.825

	N1	S2	H3	H4	H5
N1		1.7069	2.2947	1.0086	1.0086
S2	1.7069		1.3350	2.2701	2.2701
H3	2.2947	1.3350		2.9726	2.9726
H4	1.0086	2.2701	2.9726		1.6492
H5	1.0086	2.2701	2.9726	1.6492

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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	-454.322694
Energy at 298.15K	-454.326512
HF Energy	-453.741358
Nuclear repulsion energy	58.366142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3373	6.30
2	A'	2669	2516	22.88
3	A'	1624	1531	13.82
4	A'	1035	976	19.88
5	A'	894	842	20.55
6	A'	618	583	140.02
7	A"	3691	3480	37.46
8	A"	1117	1053	1.78
9	A"	542	511	2.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.086	0.000
S2	0.082	-0.605	0.000
H3	-1.229	-0.897	0.000
H4	-0.323	1.488	0.831
H5	-0.323	1.488	-0.831

	N1	S2	H3	H4	H5
N1		1.6915	2.3769	1.0078	1.0078
S2	1.6915		1.3427	2.2884	2.2884
H3	2.3769	1.3427		2.6832	2.6832
H4	1.0078	2.2884	2.6832		1.6619
H5	1.0078	2.2884	2.6832	1.6619

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.187		S2	N1	H4	110.807
S2	N1	H5	110.807		H4	N1	H5	109.686

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.532		S2	N1	H4	113.508
S2	N1	H5	113.508		H4	N1	H5	111.083

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)