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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	-453.982315
Energy at 298.15K	-453.986113
HF Energy	-453.673764
Nuclear repulsion energy	57.438953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3352	5.73
2	A'	2741	2572	30.13
3	A'	1715	1610	19.40
4	A'	1070	1004	23.20
5	A'	944	886	64.50
6	A'	703	660	68.50
7	A"	3668	3443	14.52
8	A"	1192	1118	1.41
9	A"	443	416	69.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.115	0.000
S2	0.014	-0.621	0.000
H3	-1.321	-0.779	0.000
H4	0.502	1.452	0.824
H5	0.502	1.452	-0.824

	N1	S2	H3	H4	H5
N1		1.7356	2.3170	1.0148	1.0148
S2	1.7356		1.3441	2.2829	2.2829
H3	2.3170	1.3441		2.9960	2.9960
H4	1.0148	2.2829	2.9960		1.6473
H5	1.0148	2.2829	2.9960	1.6473

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3/6-31G*

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	-453.980703
Energy at 298.15K	-453.984560
HF Energy	-453.673002
Nuclear repulsion energy	57.685397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3355	2.18
2	A'	2646	2483	78.80
3	A'	1700	1595	16.45
4	A'	1062	996	53.24
5	A'	916	860	32.04
6	A'	679	637	146.79
7	A"	3681	3455	14.65
8	A"	1177	1105	1.84
9	A"	547	513	5.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.104	0.000
S2	0.084	-0.613	0.000
H3	-1.239	-0.905	0.000
H4	-0.349	1.490	0.832
H5	-0.349	1.490	-0.832

	N1	S2	H3	H4	H5
N1		1.7167	2.4060	1.0139	1.0139
S2	1.7167		1.3552	2.3023	2.3023
H3	2.4060	1.3552		2.6875	2.6875
H4	1.0139	2.3023	2.6875		1.6631
H5	1.0139	2.3023	2.6875	1.6631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.762		S2	N1	H4	109.387
S2	N1	H5	109.387		H4	N1	H5	108.516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.478		S2	N1	H4	112.383
S2	N1	H5	112.383		H4	N1	H5	110.194

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)