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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	-454.568784
Energy at 298.15K
HF Energy	-454.447370
Nuclear repulsion energy	57.296321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3545	5.95
2	A'	2676	2676	17.42
3	A'	1644	1644	18.41
4	A'	1043	1043	11.76
5	A'	881	881	55.27
6	A'	656	656	82.00
7	A"	3645	3645	18.45
8	A"	1129	1129	2.36
9	A"	435	435	65.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.118	0.000
S2	0.015	-0.624	0.000
H3	-1.322	-0.779	0.000
H4	0.483	1.465	0.825
H5	0.483	1.465	-0.825

	N1	S2	H3	H4	H5
N1		1.7419	2.3219	1.0101	1.0101
S2	1.7419		1.3470	2.2941	2.2941
H3	2.3219	1.3470		2.9966	2.9966
H4	1.0101	2.2941	2.9966		1.6505
H5	1.0101	2.2941	2.9966	1.6505

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/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	-454.567767
Energy at 298.15K
HF Energy	-454.446626
Nuclear repulsion energy	57.522889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3548	2.50
2	A'	2590	2590	56.80
3	A'	1629	1629	13.27
4	A'	1024	1024	30.70
5	A'	869	869	29.73
6	A'	630	630	143.74
7	A"	3656	3656	18.79
8	A"	1115	1115	2.89
9	A"	532	532	3.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.108	0.000
S2	0.083	-0.616	0.000
H3	-1.244	-0.904	0.000
H4	-0.331	1.503	0.832
H5	-0.331	1.503	-0.832

	N1	S2	H3	H4	H5
N1		1.7240	2.4096	1.0092	1.0092
S2	1.7240		1.3574	2.3135	2.3135
H3	2.4096	1.3574		2.7047	2.7047
H4	1.0092	2.3135	2.7047		1.6631
H5	1.0092	2.3135	2.7047	1.6631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.641		S2	N1	H4	110.089
S2	N1	H5	110.089		H4	N1	H5	109.579

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.228		S2	N1	H4	113.032
S2	N1	H5	113.032		H4	N1	H5	110.963

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)