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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	-454.035936
Energy at 298.15K	-454.039731
HF Energy	-453.689751
Nuclear repulsion energy	57.666105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3397	6.81
2	A'	2801	2609	19.84
3	A'	1700	1584	20.65
4	A'	1083	1009	16.82
5	A'	904	842	57.85
6	A'	690	643	95.72
7	A"	3750	3493	27.00
8	A"	1165	1085	2.07
9	A"	450	419	58.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.109	0.000
S2	0.016	-0.620	0.000
H3	-1.308	-0.767	0.000
H4	0.474	1.466	0.824
H5	0.474	1.466	-0.824

	N1	S2	H3	H4	H5
N1		1.7292	2.2957	1.0083	1.0083
S2	1.7292		1.3318	2.2899	2.2899
H3	2.2957	1.3318		2.9737	2.9737
H4	1.0083	2.2899	2.9737		1.6473
H5	1.0083	2.2899	2.9737	1.6473

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/6-31+G**

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	-454.034664
Energy at 298.15K	-454.038508
HF Energy	-453.689047
Nuclear repulsion energy	57.875289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3400	2.88
2	A'	2721	2535	57.99
3	A'	1688	1572	13.87
4	A'	1066	993	43.19
5	A'	893	832	32.32
6	A'	656	611	154.49
7	A"	3761	3504	25.67
8	A"	1153	1074	2.74
9	A"	542	505	2.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.099	0.000
S2	0.082	-0.613	0.000
H3	-1.232	-0.883	0.000
H4	-0.324	1.502	0.830
H5	-0.324	1.502	-0.830

	N1	S2	H3	H4	H5
N1		1.7129	2.3785	1.0075	1.0075
S2	1.7129		1.3409	2.3081	2.3081
H3	2.3785	1.3409		2.6838	2.6838
H4	1.0075	2.3081	2.6838		1.6601
H5	1.0075	2.3081	2.6838	1.6601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.317		S2	N1	H4	110.777
S2	N1	H5	110.777		H4	N1	H5	109.542

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.615		S2	N1	H4	113.533
S2	N1	H5	113.533		H4	N1	H5	110.953

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)