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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-451.761630
Energy at 298.15K	-451.765223
HF Energy	-451.527772
Nuclear repulsion energy	58.122776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3337	7.25
2	A'	2691	2514	57.27
3	A'	1749	1634	10.26
4	A'	1101	1028	5.75
5	A'	890	831	35.18
6	A'	306	286	280.41
7	A"	3689	3447	19.62
8	A"	1153	1077	7.31
9	A"	594	555	36.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.029	1.082	0.000
S2	0.029	-0.612	0.000
H3	-1.295	-0.852	0.000
H4	0.316	1.537	0.855
H5	0.316	1.537	-0.855

	N1	S2	H3	H4	H5
N1		1.6940	2.3434	1.0102	1.0102
S2	1.6940		1.3454	2.3304	2.3304
H3	2.3434	1.3454		3.0052	3.0052
H4	1.0102	2.3304	3.0052		1.7102
H5	1.0102	2.3304	3.0052	1.7102

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CISD/3-21G*

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	-451.761924
Energy at 298.15K	-451.765637
HF Energy	-451.528358
Nuclear repulsion energy	58.352419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3340	2.46
2	A'	2610	2438	105.72
3	A'	1742	1628	3.75
4	A'	1086	1015	39.57
5	A'	902	842	21.97
6	A'	378	353	375.42
7	A"	3696	3453	19.67
8	A"	1141	1066	8.84
9	A"	669	625	1.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	1.073	0.000
S2	0.067	-0.606	0.000
H3	-1.249	-0.930	0.000
H4	-0.144	1.560	0.858
H5	-0.144	1.560	-0.858

	N1	S2	H3	H4	H5
N1		1.6787	2.3963	1.0096	1.0096
S2	1.6787		1.3552	2.3400	2.3400
H3	2.3963	1.3552		2.8566	2.8566
H4	1.0096	2.3400	2.8566		1.7166
H5	1.0096	2.3400	2.8566	1.7166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	100.258		S2	N1	H4	116.757
S2	N1	H5	116.757		H4	N1	H5	115.653

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.830		S2	N1	H4	118.896
S2	N1	H5	118.896		H4	N1	H5	116.458

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)