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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	-451.780998
Energy at 298.15K	-451.784658
HF Energy	-451.526664
Nuclear repulsion energy	57.685072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3340	4.14
2	A'	2633	2531	54.27
3	A'	1729	1662	10.59
4	A'	1076	1034	4.96
5	A'	879	845	40.56
6	A'	395	380	214.74
7	A"	3588	3449	10.74
8	A"	1154	1109	4.42
9	A"	558	536	47.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.024	1.095	0.000
S2	0.024	-0.617	0.000
H3	-1.307	-0.841	0.000
H4	0.375	1.523	0.853
H5	0.375	1.523	-0.853

	N1	S2	H3	H4	H5
N1		1.7116	2.3497	1.0172	1.0172
S2	1.7116		1.3503	2.3300	2.3300
H3	2.3497	1.3503		3.0245	3.0245
H4	1.0172	2.3300	3.0245		1.7069
H5	1.0172	2.3300	3.0245	1.7069

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD/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	-451.781193
Energy at 298.15K	-451.784925
HF Energy	-451.527616
Nuclear repulsion energy	58.069628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3359	1.08
2	A'	2525	2427	117.75
3	A'	1721	1654	4.10
4	A'	1062	1021	44.96
5	A'	887	852	18.16
6	A'	410	394	347.32
7	A"	3614	3473	12.99
8	A"	1135	1091	6.91
9	A"	660	635	2.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.070	1.079	0.000
S2	0.070	-0.608	0.000
H3	-1.252	-0.943	0.000
H4	-0.180	1.558	0.859
H5	-0.180	1.558	-0.859

	N1	S2	H3	H4	H5
N1		1.6874	2.4154	1.0151	1.0151
S2	1.6874		1.3632	2.3440	2.3440
H3	2.4154	1.3632		2.8534	2.8534
H4	1.0151	2.3440	2.8534		1.7188
H5	1.0151	2.3440	2.8534	1.7188

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	99.569		S2	N1	H4	114.874
S2	N1	H5	114.874		H4	N1	H5	114.069

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.200		S2	N1	H4	118.159
S2	N1	H5	118.159		H4	N1	H5	115.697

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)