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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	-454.535023
Energy at 298.15K	-454.538788
HF Energy	-454.413662
Nuclear repulsion energy	57.682582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3386	8.00
2	A'	2687	2566	11.68
3	A'	1645	1571	11.75
4	A'	1055	1008	10.08
5	A'	911	870	43.49
6	A'	655	626	69.69
7	A"	3642	3478	20.25
8	A"	1150	1098	1.04
9	A"	440	420	49.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.110	0.000
S2	0.014	-0.617	0.000
H3	-1.320	-0.787	0.000
H4	0.504	1.439	0.822
H5	0.504	1.439	-0.822

	N1	S2	H3	H4	H5
N1		1.7268	2.3186	1.0120	1.0120
S2	1.7268		1.3439	2.2678	2.2678
H3	2.3186	1.3439		2.9928	2.9928
H4	1.0120	2.2678	2.9928		1.6433
H5	1.0120	2.2678	2.9928	1.6433

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-454.534514
Energy at 298.15K	-454.538342
HF Energy	-454.413574
Nuclear repulsion energy	57.970344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3391	3.67
2	A'	2604	2487	40.50
3	A'	1631	1557	13.16
4	A'	1036	990	30.18
5	A'	895	855	20.95
6	A'	632	604	124.09
7	A"	3657	3492	20.06
8	A"	1130	1079	1.46
9	A"	547	522	2.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.098	0.000
S2	0.084	-0.608	0.000
H3	-1.233	-0.919	0.000
H4	-0.350	1.480	0.829
H5	-0.350	1.480	-0.829

	N1	S2	H3	H4	H5
N1		1.7063	2.4094	1.0108	1.0108
S2	1.7063		1.3536	2.2881	2.2881
H3	2.4094	1.3536		2.6874	2.6874
H4	1.0108	2.2881	2.6874		1.6583
H5	1.0108	2.2881	2.6874	1.6583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.278		S2	N1	H4	108.978
S2	N1	H5	108.978		H4	N1	H5	108.563

Number	Element	Mulliken
1	N	-0.538
2	S	-0.166
3	H	0.160
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.521	0.987	0.000	1.116
CHELPG
AIM
ESP

	x	y	z
x	3.388	0.452	0.000
y	0.452	4.458	0.000
z	0.000	0.000	3.170

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)