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

	hartrees
Energy at 0K	-21.783337
Energy at 298.15K	-21.786893
HF Energy	-21.783337
Nuclear repulsion energy	20.836683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3643	6.21
2	A'	2482	2482	103.79
3	A'	1636	1636	12.24
4	A'	986	986	8.61
5	A'	815	815	37.10
6	A'	385	385	379.09
7	A"	3804	3804	20.00
8	A"	1075	1075	15.11
9	A"	492	492	63.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.032	1.135	0.000
S2	0.032	-0.642	0.000
H3	-1.344	-0.831	0.000
H4	0.305	1.582	0.868
H5	0.305	1.582	-0.868

	N1	S2	H3	H4	H5
N1		1.7771	2.3992	1.0139	1.0139
S2	1.7771		1.3886	2.4029	2.4029
H3	2.3992	1.3886		3.0484	3.0484
H4	1.0139	2.4029	3.0484		1.7363
H5	1.0139	2.4029	3.0484	1.7363

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/CEP-31G

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	-21.783338
Energy at 298.15K	-21.786888
HF Energy	-21.783338
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3646	6.28
2	A'	2481	2481	104.62
3	A'	1635	1635	12.00
4	A'	987	987	8.41
5	A'	815	815	36.48
6	A'	380	380	384.19
7	A"	3807	3807	20.23
8	A"	1074	1074	15.48
9	A"	492	492	62.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.032	1.134	0.000
S2	0.032	-0.642	0.000
H3	-1.343	-0.832	0.000
H4	0.302	1.583	0.868
H5	0.302	1.583	-0.868

	N1	S2	H3	H4	H5
N1		1.7766	2.3995	1.0137	1.0137
S2	1.7766		1.3886	2.4036	2.4036
H3	2.3995	1.3886		3.0480	3.0480
H4	1.0137	2.4036	3.0480		1.7365
H5	1.0137	2.4036	3.0480	1.7365

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.802		S2	N1	H4	116.148
S2	N1	H5	116.148		H4	N1	H5	117.795

Number	Element	Mulliken
1	N	-0.802
2	S	0.118
3	H	0.058
4	H	0.313
5	H	0.313

	x	y	z	Total
	-0.053	1.054	0.000	1.056
CHELPG
AIM
ESP

	x	y	z
x	2.675	0.549	0.000
y	0.549	4.303	0.000
z	0.000	0.000	1.827

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/CEP-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)