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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	-454.531234
Energy at 298.15K	-454.534935
HF Energy	-454.531234
Nuclear repulsion energy	57.169903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3380	4.11
2	A'	2552	2523	11.67
3	A'	1569	1551	11.58
4	A'	1000	989	6.71
5	A'	865	856	36.39
6	A'	620	613	60.70
7	A"	3506	3467	20.84
8	A"	1096	1084	0.66
9	A"	414	409	42.29

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.120	0.000
S2	0.014	-0.622	0.000
H3	-1.337	-0.783	0.000
H4	0.510	1.450	0.828
H5	0.510	1.450	-0.828

	N1	S2	H3	H4	H5
N1		1.7421	2.3339	1.0202	1.0202
S2	1.7421		1.3607	2.2861	2.2861
H3	2.3339	1.3607		3.0144	3.0144
H4	1.0202	2.2861	3.0144		1.6558
H5	1.0202	2.2861	3.0144	1.6558

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-454.530690
Energy at 298.15K	-454.534442
HF Energy	-454.530690
Nuclear repulsion energy	57.416914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3382	1.01
2	A'	2469	2441	38.92
3	A'	1555	1538	12.60
4	A'	973	962	19.32
5	A'	858	848	20.76
6	A'	592	585	102.96
7	A"	3519	3479	20.86
8	A"	1076	1064	1.12
9	A"	506	500	2.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.109	0.000
S2	0.085	-0.614	0.000
H3	-1.250	-0.923	0.000
H4	-0.356	1.491	0.835
H5	-0.356	1.491	-0.835

	N1	S2	H3	H4	H5
N1		1.7228	2.4315	1.0191	1.0191
S2	1.7228		1.3710	2.3074	2.3074
H3	2.4315	1.3710		2.7066	2.7066
H4	1.0191	2.3074	2.7066		1.6706
H5	1.0191	2.3074	2.7066	1.6706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.791		S2	N1	H4	108.887
S2	N1	H5	108.887		H4	N1	H5	108.481

Number	Element	Mulliken
1	N	-0.321
2	S	-0.029
3	H	0.115
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.542	0.923	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	4.836	0.296	0.000
y	0.296	6.059	0.000
z	0.000	0.000	4.740

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)