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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	-454.760117
Energy at 298.15K	-454.763895
HF Energy	-454.760117
Nuclear repulsion energy	57.326933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3403	2.27
2	A'	2567	2481	36.95
3	A'	1698	1641	18.78
4	A'	1041	1006	11.44
5	A'	900	870	67.22
6	A'	624	603	77.22
7	A"	3614	3492	10.70
8	A"	1167	1127	7.28
9	A"	479	462	72.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.116	0.000
S2	0.016	-0.621	0.000
H3	-1.329	-0.796	0.000
H4	0.485	1.464	0.826
H5	0.485	1.464	-0.826

	N1	S2	H3	H4	H5
N1		1.7373	2.3375	1.0119	1.0119
S2	1.7373		1.3555	2.2918	2.2918
H3	2.3375	1.3555		3.0137	3.0137
H4	1.0119	2.2918	3.0137		1.6519
H5	1.0119	2.2918	3.0137	1.6519

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/6-311G*

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	-454.758918
Energy at 298.15K	-454.762735
HF Energy	-454.758918
Nuclear repulsion energy	57.696163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3407	1.32
2	A'	2448	2365	104.62
3	A'	1677	1620	10.46
4	A'	1018	984	44.71
5	A'	870	841	29.42
6	A'	593	573	178.70
7	A"	3627	3505	11.45
8	A"	1145	1106	9.93
9	A"	577	557	5.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.099	0.000
S2	0.082	-0.612	0.000
H3	-1.251	-0.930	0.000
H4	-0.314	1.510	0.835
H5	-0.314	1.510	-0.835

	N1	S2	H3	H4	H5
N1		1.7108	2.4276	1.0109	1.0109
S2	1.7108		1.3706	2.3141	2.3141
H3	2.4276	1.3706		2.7438	2.7438
H4	1.0109	2.3141	2.7438		1.6691
H5	1.0109	2.3141	2.7438	1.6691

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.418		S2	N1	H4	110.136
S2	N1	H5	110.136		H4	N1	H5	109.421

Number	Element	Mulliken
1	N	-0.849
2	S	-0.012
3	H	0.152
4	H	0.354
5	H	0.354

	x	y	z	Total
	0.594	0.957	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	3.326	0.462	0.000
y	0.462	4.362	0.000
z	0.000	0.000	2.579

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)