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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	-454.738863
Energy at 298.15K	-454.742564
HF Energy	-454.738863
Nuclear repulsion energy	56.848248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3440	3390	2.69
2	A'	2570	2533	25.79
3	A'	1606	1583	18.00
4	A'	1006	992	11.28
5	A'	873	860	53.39
6	A'	611	602	59.96
7	A"	3539	3488	10.72
8	A"	1109	1093	1.95
9	A"	417	411	66.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.131	0.000
S2	0.014	-0.628	0.000
H3	-1.336	-0.779	0.000
H4	0.506	1.459	0.826
H5	0.506	1.459	-0.826

	N1	S2	H3	H4	H5
N1		1.7588	2.3387	1.0159	1.0159
S2	1.7588		1.3584	2.2977	2.2977
H3	2.3387	1.3584		3.0139	3.0139
H4	1.0159	2.2977	3.0139		1.6520
H5	1.0159	2.2977	3.0139	1.6520

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/TZVP

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	-454.737716
Energy at 298.15K	-454.741475
HF Energy	-454.737716
Nuclear repulsion energy	57.163022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3397	0.77
2	A'	2473	2438	78.53
3	A'	1589	1566	13.33
4	A'	981	967	30.32
5	A'	851	839	31.71
6	A'	588	580	127.19
7	A"	3554	3503	11.51
8	A"	1093	1077	2.77
9	A"	517	510	3.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.116	0.000
S2	0.085	-0.619	0.000
H3	-1.253	-0.920	0.000
H4	-0.347	1.502	0.834
H5	-0.347	1.502	-0.834

	N1	S2	H3	H4	H5
N1		1.7351	2.4365	1.0146	1.0146
S2	1.7351		1.3713	2.3190	2.3190
H3	2.4365	1.3713		2.7169	2.7169
H4	1.0146	2.3190	2.7169		1.6671
H5	1.0146	2.3190	2.7169	1.6671

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.381		S2	N1	H4	108.840
S2	N1	H5	108.840		H4	N1	H5	108.789

Number	Element	Mulliken
1	N	-0.527
2	S	-0.042
3	H	0.099
4	H	0.235
5	H	0.235

	x	y	z	Total
	0.580	0.792	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	3.572	0.398	0.000
y	0.398	4.773	0.000
z	0.000	0.000	2.738

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)