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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	-454.783145
Energy at 298.15K	-454.786918
HF Energy	-454.783145
Nuclear repulsion energy	58.264262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3568	7.55
2	A'	2676	2676	10.40
3	A'	1628	1628	13.42
4	A'	1055	1055	6.57
5	A'	877	877	26.21
6	A'	626	626	109.11
7	A"	3662	3662	31.01
8	A"	1123	1123	1.45
9	A"	475	475	41.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.091	0.000
S2	0.017	-0.610	0.000
H3	-1.313	-0.787	0.000
H4	0.467	1.454	0.825
H5	0.467	1.454	-0.825

	N1	S2	H3	H4	H5
N1		1.7008	2.3009	1.0076	1.0076
S2	1.7008		1.3416	2.2678	2.2678
H3	2.3009	1.3416		2.9784	2.9784
H4	1.0076	2.2678	2.9784		1.6500
H5	1.0076	2.2678	2.9784	1.6500

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/6-311+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	-454.782976
Energy at 298.15K	-454.786782
HF Energy	-454.782976
Nuclear repulsion energy	58.470426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3568	3.48
2	A'	2597	2597	33.00
3	A'	1615	1615	12.88
4	A'	1020	1020	18.99
5	A'	890	890	17.56
6	A'	593	593	144.69
7	A"	3671	3671	29.91
8	A"	1104	1104	2.02
9	A"	551	551	2.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.082	0.000
S2	0.081	-0.603	0.000
H3	-1.236	-0.901	0.000
H4	-0.314	1.490	0.831
H5	-0.314	1.490	-0.831

	N1	S2	H3	H4	H5
N1		1.6852	2.3801	1.0069	1.0069
S2	1.6852		1.3501	2.2868	2.2868
H3	2.3801	1.3501		2.6939	2.6939
H4	1.0069	2.2868	2.6939		1.6629
H5	1.0069	2.2868	2.6939	1.6629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.574		S2	N1	H4	111.124
S2	N1	H5	111.124		H4	N1	H5	109.920

Number	Element	Mulliken
1	N	-0.420
2	S	-0.142
3	H	0.149
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.481	1.017	0.000	1.125
CHELPG
AIM
ESP

	x	y	z
x	4.275	0.244	0.000
y	0.244	5.432	0.000
z	0.000	0.000	4.200

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)