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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	-454.545705
Energy at 298.15K	-454.549425
HF Energy	-454.434673
Nuclear repulsion energy	56.883504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3505	5.51
2	A'	2672	2672	7.94
3	A'	1606	1606	12.23
4	A'	1025	1025	10.87
5	A'	884	884	44.59
6	A'	658	658	48.58
7	A"	3604	3604	21.17
8	A"	1126	1126	0.45
9	A"	397	397	48.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.130	0.000
S2	0.013	-0.628	0.000
H3	-1.334	-0.776	0.000
H4	0.514	1.455	0.824
H5	0.514	1.455	-0.824

	N1	S2	H3	H4	H5
N1		1.7578	2.3343	1.0175	1.0175
S2	1.7578		1.3553	2.2951	2.2951
H3	2.3343	1.3553		3.0123	3.0123
H4	1.0175	2.2951	3.0123		1.6475
H5	1.0175	2.2951	3.0123	1.6475

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-454.544961
Energy at 298.15K	-454.548735
HF Energy	-454.434269
Nuclear repulsion energy	57.081169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3508	2.25
2	A'	2603	2603	28.94
3	A'	1594	1594	13.11
4	A'	1002	1002	22.96
5	A'	871	871	25.81
6	A'	635	635	83.29
7	A"	3618	3618	21.15
8	A"	1112	1112	0.68
9	A"	483	483	2.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.122	0.000
S2	0.086	-0.620	0.000
H3	-1.247	-0.907	0.000
H4	-0.369	1.491	0.830
H5	-0.369	1.491	-0.830

	N1	S2	H3	H4	H5
N1		1.7418	2.4275	1.0165	1.0165
S2	1.7418		1.3635	2.3139	2.3139
H3	2.4275	1.3635		2.6853	2.6853
H4	1.0165	2.3139	2.6853		1.6606
H5	1.0165	2.3139	2.6853	1.6606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.298		S2	N1	H4	108.628
S2	N1	H5	108.628		H4	N1	H5	108.109

Number	Element	Mulliken
1	N	-0.349
2	S	0.292
3	H	0.052
4	H	0.003
5	H	0.003

	x	y	z	Total
	0.544	0.798	0.000	0.966
CHELPG
AIM
ESP

	x	y	z
x	4.537	0.295	0.000
y	0.295	5.820	0.000
z	0.000	0.000	4.398

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)