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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	-454.791770
Energy at 298.15K	-454.795498
HF Energy	-454.791770
Nuclear repulsion energy	57.462196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3395	5.79
2	A'	2623	2538	10.61
3	A'	1622	1570	12.21
4	A'	1031	998	7.10
5	A'	870	842	40.18
6	A'	632	612	73.20
7	A"	3598	3481	25.10
8	A"	1124	1088	0.80
9	A"	423	409	42.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.113	0.000
S2	0.015	-0.620	0.000
H3	-1.323	-0.788	0.000
H4	0.487	1.459	0.825
H5	0.487	1.459	-0.825

	N1	S2	H3	H4	H5
N1		1.7337	2.3255	1.0111	1.0111
S2	1.7337		1.3489	2.2863	2.2863
H3	2.3255	1.3489		3.0012	3.0012
H4	1.0111	2.2863	3.0012		1.6497
H5	1.0111	2.2863	3.0012	1.6497

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/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	-454.791407
Energy at 298.15K	-454.795187
HF Energy	-454.791407
Nuclear repulsion energy	57.706639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3398	2.36
2	A'	2548	2465	35.14
3	A'	1610	1558	12.29
4	A'	1008	976	20.14
5	A'	864	836	23.70
6	A'	606	586	115.12
7	A"	3610	3493	24.96
8	A"	1105	1070	1.27
9	A"	514	498	2.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.103	0.000
S2	0.083	-0.613	0.000
H3	-1.242	-0.911	0.000
H4	-0.334	1.496	0.832
H5	-0.334	1.496	-0.832

	N1	S2	H3	H4	H5
N1		1.7157	2.4109	1.0101	1.0101
S2	1.7157		1.3580	2.3051	2.3051
H3	2.4109	1.3580		2.7042	2.7042
H4	1.0101	2.3051	2.7042		1.6633
H5	1.0101	2.3051	2.7042	1.6633

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.154		S2	N1	H4	110.004
S2	N1	H5	110.004		H4	N1	H5	109.339

Number	Element	Mulliken
1	N	-0.376
2	S	0.001
3	H	0.123
4	H	0.126
5	H	0.126

	x	y	z	Total
	0.520	0.891	0.000	1.032
CHELPG
AIM
ESP

	x	y	z
x	4.662	0.278	0.000
y	0.278	5.872	0.000
z	0.000	0.000	4.594

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)