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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	-449.374124
Energy at 298.15K	-449.377714
HF Energy	-449.374124
Nuclear repulsion energy	55.998167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3092	12.87
2	A'	2992	2639	20.02
3	A'	1868	1648	2.85
4	A'	1183	1043	25.16
5	A'	1046	923	14.17
6	A'	815	719	7.72
7	A"	3694	3259	16.42
8	A"	1279	1128	2.22
9	A"	267	235	65.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.004	1.153	0.000
S2	0.004	-0.636	0.000
H3	-1.353	-0.725	0.000
H4	0.628	1.415	0.818
H5	0.628	1.415	-0.818

	N1	S2	H3	H4	H5
N1		1.7886	2.3167	1.0610	1.0610
S2	1.7886		1.3599	2.2940	2.2940
H3	2.3167	1.3599		3.0280	3.0280
H4	1.0610	2.2940	3.0280		1.6353
H5	1.0610	2.2940	3.0280	1.6353

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/STO-3G

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	-449.368821
Energy at 298.15K	-449.372521
HF Energy	-449.368821
Nuclear repulsion energy	56.176421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3096	10.47
2	A'	2922	2578	58.18
3	A'	1849	1631	12.68
4	A'	1171	1033	27.97
5	A'	1002	884	16.13
6	A'	731	645	24.76
7	A"	3714	3276	17.44
8	A"	1264	1115	2.62
9	A"	412	363	9.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	1.144	0.000
S2	0.097	-0.631	0.000
H3	-1.258	-0.823	0.000
H4	-0.490	1.451	0.825
H5	-0.490	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7750	2.3890	1.0583	1.0583
S2	1.7750		1.3692	2.3153	2.3153
H3	2.3890	1.3692		2.5386	2.5386
H4	1.0583	2.3153	2.5386		1.6507
H5	1.0583	2.3153	2.5386	1.6507

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.757		S2	N1	H4	104.299
S2	N1	H5	104.299		H4	N1	H5	100.821

Number	Element	Mulliken
1	N	-0.424
2	S	0.118
3	H	-0.004
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.929	0.022	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	1.656	0.696	0.000
y	0.696	2.347	0.000
z	0.000	0.000	0.925

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)