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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-454.645373
Energy at 298.15K
HF Energy	-454.461332
Nuclear repulsion energy	57.912102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3549	7.60
2	A'	2676	2676	8.75
3	A'	1635	1635	13.27
4	A'	1052	1052	7.09
5	A'	872	872	34.43
6	A'	632	632	95.70
7	A"	3642	3642	30.23
8	A"	1130	1130	1.23
9	A"	443	443	43.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.101	0.000
S2	0.016	-0.615	0.000
H3	-1.314	-0.786	0.000
H4	0.474	1.458	0.825
H5	0.474	1.458	-0.825

	N1	S2	H3	H4	H5
N1		1.7158	2.3080	1.0094	1.0094
S2	1.7158		1.3405	2.2777	2.2777
H3	2.3080	1.3405		2.9852	2.9852
H4	1.0094	2.2777	2.9852		1.6509
H5	1.0094	2.2777	2.9852	1.6509

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/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	-454.645159
Energy at 298.15K
HF Energy	-454.461352
Nuclear repulsion energy	58.132268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3549	3.53
2	A'	2606	2606	31.10
3	A'	1623	1623	13.28
4	A'	1025	1025	20.55
5	A'	877	877	21.86
6	A'	607	607	133.03
7	A"	3652	3652	29.37
8	A"	1112	1112	1.78
9	A"	534	534	2.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.092	0.000
S2	0.082	-0.608	0.000
H3	-1.234	-0.905	0.000
H4	-0.324	1.494	0.832
H5	-0.324	1.494	-0.832

	N1	S2	H3	H4	H5
N1		1.6994	2.3909	1.0086	1.0086
S2	1.6994		1.3489	2.2959	2.2959
H3	2.3909	1.3489		2.6966	2.6966
H4	1.0086	2.2959	2.6966		1.6632
H5	1.0086	2.2959	2.6966	1.6632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.316		S2	N1	H4	110.710
S2	N1	H5	110.710		H4	N1	H5	109.723

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.712		S2	N1	H4	113.479
S2	N1	H5	113.479		H4	N1	H5	111.071

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/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)