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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	-454.026353
Energy at 298.15K	-454.030137
HF Energy	-453.689413
Nuclear repulsion energy	57.446398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3359	4.56
2	A'	2757	2574	21.43
3	A'	1690	1578	19.80
4	A'	1072	1001	17.74
5	A'	905	845	61.88
6	A'	685	639	82.03
7	A"	3701	3456	22.77
8	A"	1159	1082	1.80
9	A"	443	413	58.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.114	0.000
S2	0.015	-0.623	0.000
H3	-1.313	-0.767	0.000
H4	0.482	1.468	0.825
H5	0.482	1.468	-0.825

	N1	S2	H3	H4	H5
N1		1.7368	2.3027	1.0120	1.0120
S2	1.7368		1.3356	2.2957	2.2957
H3	2.3027	1.3356		2.9832	2.9832
H4	1.0120	2.2957	2.9832		1.6497
H5	1.0120	2.2957	2.9832	1.6497

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD/6-31+G**

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	-454.025025
Energy at 298.15K	-454.028861
HF Energy	-453.688732
Nuclear repulsion energy	57.671927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3363	1.61
2	A'	2674	2497	61.19
3	A'	1677	1566	14.10
4	A'	1056	986	44.63
5	A'	889	830	35.30
6	A'	658	614	140.74
7	A"	3714	3468	21.73
8	A"	1148	1072	2.42
9	A"	535	499	2.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.104	0.000
S2	0.083	-0.616	0.000
H3	-1.235	-0.885	0.000
H4	-0.333	1.503	0.831
H5	-0.333	1.503	-0.831

	N1	S2	H3	H4	H5
N1		1.7197	2.3864	1.0111	1.0111
S2	1.7197		1.3452	2.3132	2.3132
H3	2.3864	1.3452		2.6850	2.6850
H4	1.0111	2.3132	2.6850		1.6624
H5	1.0111	2.3132	2.6850	1.6624

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.217		S2	N1	H4	110.476
S2	N1	H5	110.476		H4	N1	H5	109.191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.571		S2	N1	H4	113.225
S2	N1	H5	113.225		H4	N1	H5	110.590

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)