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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	-454.746678
Energy at 298.15K	-454.750360
HF Energy	-454.746678
Nuclear repulsion energy	56.973975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3381	3.57
2	A'	2537	2523	13.16
3	A'	1580	1571	12.29
4	A'	1004	999	6.14
5	A'	856	851	42.53
6	A'	588	585	61.49
7	A"	3483	3464	19.45
8	A"	1091	1085	1.10
9	A"	418	416	42.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.125	0.000
S2	0.014	-0.626	0.000
H3	-1.334	-0.788	0.000
H4	0.503	1.463	0.829
H5	0.503	1.463	-0.829

	N1	S2	H3	H4	H5
N1		1.7504	2.3401	1.0202	1.0202
S2	1.7504		1.3576	2.2998	2.2998
H3	2.3401	1.3576		3.0215	3.0215
H4	1.0202	2.2998	3.0215		1.6579
H5	1.0202	2.2998	3.0215	1.6579

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-454.746258
Energy at 298.15K	-454.749990
HF Energy	-454.746258
Nuclear repulsion energy	57.256777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3382	0.67
2	A'	2449	2436	43.84
3	A'	1567	1559	12.97
4	A'	973	968	20.92
5	A'	842	837	26.99
6	A'	568	565	105.23
7	A"	3494	3474	19.11
8	A"	1073	1068	1.76
9	A"	508	505	2.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.112	0.000
S2	0.085	-0.617	0.000
H3	-1.248	-0.926	0.000
H4	-0.348	1.503	0.836
H5	-0.348	1.503	-0.836

	N1	S2	H3	H4	H5
N1		1.7292	2.4357	1.0192	1.0192
S2	1.7292		1.3682	2.3198	2.3198
H3	2.4357	1.3682		2.7227	2.7227
H4	1.0192	2.3198	2.7227		1.6721
H5	1.0192	2.3198	2.7227	1.6721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.880		S2	N1	H4	109.370
S2	N1	H5	109.370		H4	N1	H5	108.695

Number	Element	Mulliken
1	N	-0.432
2	S	-0.129
3	H	0.138
4	H	0.212
5	H	0.212

	x	y	z	Total
	0.571	0.896	0.000	1.062
CHELPG
AIM
ESP

	x	y	z
x	4.544	0.230	0.000
y	0.230	5.876	0.000
z	0.000	0.000	4.511

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)