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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	-454.734880
Energy at 298.15K	-454.738625
HF Energy	-454.734880
Nuclear repulsion energy	57.556981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3391	5.69
2	A'	2624	2532	16.79
3	A'	1629	1572	10.67
4	A'	1042	1006	8.30
5	A'	897	866	41.36
6	A'	633	611	69.86
7	A"	3605	3479	16.52
8	A"	1136	1096	1.19
9	A"	438	422	47.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.618	0.000
H3	-1.325	-0.793	0.000
H4	0.502	1.445	0.823
H5	0.502	1.445	-0.823

	N1	S2	H3	H4	H5
N1		1.7296	2.3286	1.0136	1.0136
S2	1.7296		1.3504	2.2742	2.2742
H3	2.3286	1.3504		3.0045	3.0045
H4	1.0136	2.2742	3.0045		1.6469
H5	1.0136	2.2742	3.0045	1.6469

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-454.734431
Energy at 298.15K	-454.738238
HF Energy	-454.734431
Nuclear repulsion energy	57.875002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3394	2.22
2	A'	2535	2446	50.93
3	A'	1615	1559	11.87
4	A'	1023	987	28.74
5	A'	882	852	20.01
6	A'	608	587	127.36
7	A"	3619	3493	16.26
8	A"	1115	1076	1.77
9	A"	548	528	2.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.099	0.000
S2	0.084	-0.609	0.000
H3	-1.240	-0.926	0.000
H4	-0.344	1.487	0.831
H5	-0.344	1.487	-0.831

	N1	S2	H3	H4	H5
N1		1.7072	2.4188	1.0124	1.0124
S2	1.7072		1.3611	2.2950	2.2950
H3	2.4188	1.3611		2.7053	2.7053
H4	1.0124	2.2950	2.7053		1.6627
H5	1.0124	2.2950	2.7053	1.6627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.470		S2	N1	H4	109.199
S2	N1	H5	109.199		H4	N1	H5	108.658

Number	Element	Mulliken
1	N	-0.494
2	S	-0.179
3	H	0.153
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.516	1.006	0.000	1.131
CHELPG
AIM
ESP

	x	y	z
x	3.427	0.470	0.000
y	0.470	4.510	0.000
z	0.000	0.000	3.193

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)