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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	-449.576875
Energy at 298.15K	-449.580462
HF Energy	-449.576875
Nuclear repulsion energy	55.953255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3075	13.18
2	A'	2987	2626	20.45
3	A'	1868	1641	2.84
4	A'	1181	1038	25.13
5	A'	1045	919	14.16
6	A'	811	713	7.53
7	A"	3688	3241	17.32
8	A"	1277	1123	2.21
9	A"	265	233	64.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.004	1.154	0.000
S2	0.004	-0.637	0.000
H3	-1.353	-0.726	0.000
H4	0.627	1.416	0.818
H5	0.627	1.416	-0.818

	N1	S2	H3	H4	H5
N1		1.7905	2.3183	1.0612	1.0612
S2	1.7905		1.3601	2.2961	2.2961
H3	2.3183	1.3601		3.0296	3.0296
H4	1.0612	2.2961	3.0296		1.6359
H5	1.0612	2.2961	3.0296	1.6359

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/STO-3G

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	-449.571620
Energy at 298.15K	-449.575316
HF Energy	-449.571620
Nuclear repulsion energy	56.131713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3079	10.83
2	A'	2918	2565	58.79
3	A'	1848	1624	12.75
4	A'	1169	1028	28.00
5	A'	1000	879	16.37
6	A'	728	640	24.33
7	A"	3707	3258	18.31
8	A"	1262	1109	2.61
9	A"	410	360	9.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	1.145	0.000
S2	0.097	-0.631	0.000
H3	-1.259	-0.823	0.000
H4	-0.489	1.453	0.826
H5	-0.489	1.453	-0.826

	N1	S2	H3	H4	H5
N1		1.7768	2.3903	1.0585	1.0585
S2	1.7768		1.3694	2.3174	2.3174
H3	2.3903	1.3694		2.5405	2.5405
H4	1.0585	2.3174	2.5405		1.6513
H5	1.0585	2.3174	2.5405	1.6513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.752		S2	N1	H4	104.322
S2	N1	H5	104.322		H4	N1	H5	100.845

Number	Element	Mulliken
1	N	-0.424
2	S	0.121
3	H	-0.005
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.935	0.014	0.000	0.935
CHELPG
AIM
ESP

	x	y	z
x	1.662	0.701	0.000
y	0.701	2.363	0.000
z	0.000	0.000	0.930

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)