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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	-451.753196
Energy at 298.15K	-451.756813
HF Energy	-451.527478
Nuclear repulsion energy	58.007192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3367	9.02
2	A'	2708	2576	49.42
3	A'	1742	1657	10.00
4	A'	1093	1040	4.79
5	A'	887	844	36.44
6	A'	328	312	256.31
7	A"	3663	3484	21.00
8	A"	1157	1100	6.77
9	A"	592	563	41.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.027	1.086	0.000
S2	0.027	-0.613	0.000
H3	-1.295	-0.854	0.000
H4	0.336	1.531	0.856
H5	0.336	1.531	-0.856

	N1	S2	H3	H4	H5
N1		1.6989	2.3476	1.0131	1.0131
S2	1.6989		1.3439	2.3292	2.3292
H3	2.3476	1.3439		3.0134	3.0134
H4	1.0131	2.3292	3.0134		1.7123
H5	1.0131	2.3292	3.0134	1.7123

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2/3-21G*

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	-451.753481
Energy at 298.15K	-451.757201
HF Energy	-451.528158
Nuclear repulsion energy	58.290856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3374	3.45
2	A'	2618	2490	103.99
3	A'	1735	1651	3.16
4	A'	1079	1026	39.77
5	A'	898	854	19.65
6	A'	383	364	366.54
7	A"	3674	3495	21.83
8	A"	1142	1087	8.87
9	A"	678	645	1.68

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	1.074	0.000
S2	0.067	-0.606	0.000
H3	-1.245	-0.942	0.000
H4	-0.152	1.560	0.860
H5	-0.152	1.560	-0.860

	N1	S2	H3	H4	H5
N1		1.6804	2.4060	1.0120	1.0120
S2	1.6804		1.3547	2.3409	2.3409
H3	2.4060	1.3547		2.8628	2.8628
H4	1.0120	2.3409	2.8628		1.7208
H5	1.0120	2.3409	2.8628	1.7208

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	100.330		S2	N1	H4	116.065
S2	N1	H5	116.065		H4	N1	H5	115.363

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.367		S2	N1	H4	118.672
S2	N1	H5	118.672		H4	N1	H5	116.467

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)