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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	-454.785016
Energy at 298.15K	-454.788763
HF Energy	-454.785016
Nuclear repulsion energy	57.717719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3494	3.94
2	A'	2638	2638	14.78
3	A'	1629	1629	12.17
4	A'	1041	1041	7.69
5	A'	882	882	38.18
6	A'	628	628	79.49
7	A"	3583	3583	16.47
8	A"	1124	1124	1.50
9	A"	448	448	49.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.107	0.000
S2	0.015	-0.616	0.000
H3	-1.321	-0.782	0.000
H4	0.492	1.449	0.825
H5	0.492	1.449	-0.825

	N1	S2	H3	H4	H5
N1		1.7230	2.3136	1.0132	1.0132
S2	1.7230		1.3461	2.2751	2.2751
H3	2.3136	1.3461		2.9916	2.9916
H4	1.0132	2.2751	2.9916		1.6506
H5	1.0132	2.2751	2.9916	1.6506

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/Def2TZVPP

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	-454.784719
Energy at 298.15K	-454.788516
HF Energy	-454.784719
Nuclear repulsion energy	57.991083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3495	1.13
2	A'	2556	2556	47.62
3	A'	1616	1616	12.90
4	A'	1012	1012	22.25
5	A'	880	880	19.17
6	A'	603	603	126.78
7	A"	3593	3593	16.65
8	A"	1105	1105	1.90
9	A"	541	541	2.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.095	0.000
S2	0.083	-0.608	0.000
H3	-1.238	-0.916	0.000
H4	-0.338	1.489	0.832
H5	-0.338	1.489	-0.832

	N1	S2	H3	H4	H5
N1		1.7031	2.4058	1.0123	1.0123
S2	1.7031		1.3562	2.2948	2.2948
H3	2.4058	1.3562		2.6987	2.6987
H4	1.0123	2.2948	2.6987		1.6643
H5	1.0123	2.2948	2.6987	1.6643

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.085		S2	N1	H4	109.766
S2	N1	H5	109.766		H4	N1	H5	109.086

Number	Element	Mulliken
1	N	-0.329
2	S	-0.086
3	H	0.084
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.521	0.958	0.000	1.091
CHELPG
AIM
ESP

	x	y	z
x	3.853	0.375	0.000
y	0.375	5.071	0.000
z	0.000	0.000	3.239

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)