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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	-454.511575
Energy at 298.15K	-454.515335
HF Energy	-454.409271
Nuclear repulsion energy	57.390845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3393	6.53
2	A'	2714	2585	20.46
3	A'	1663	1584	20.33
4	A'	1050	1000	14.17
5	A'	883	841	60.25
6	A'	653	622	91.46
7	A"	3669	3495	29.50
8	A"	1141	1087	2.03
9	A"	447	426	60.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.114	0.000
S2	0.016	-0.623	0.000
H3	-1.318	-0.779	0.000
H4	0.478	1.470	0.828
H5	0.478	1.470	-0.828

	N1	S2	H3	H4	H5
N1		1.7367	2.3159	1.0128	1.0128
S2	1.7367		1.3426	2.2976	2.2976
H3	2.3159	1.3426		2.9951	2.9951
H4	1.0128	2.2976	2.9951		1.6557
H5	1.0128	2.2976	2.9951	1.6557

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-454.510311
Energy at 298.15K	-454.514116
HF Energy	-454.408291
Nuclear repulsion energy	57.678599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3398	2.45
2	A'	2623	2498	66.17
3	A'	1647	1569	12.98
4	A'	1030	981	38.29
5	A'	870	828	33.69
6	A'	617	588	164.44
7	A"	3685	3509	28.86
8	A"	1126	1072	3.35
9	A"	540	515	2.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.102	0.000
S2	0.081	-0.614	0.000
H3	-1.241	-0.904	0.000
H4	-0.316	1.511	0.836
H5	-0.316	1.511	-0.836

	N1	S2	H3	H4	H5
N1		1.7157	2.4019	1.0116	1.0116
S2	1.7157		1.3533	2.3175	2.3175
H3	2.4019	1.3533		2.7170	2.7170
H4	1.0116	2.3175	2.7170		1.6712
H5	1.0116	2.3175	2.7170	1.6712

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.709		S2	N1	H4	110.586
S2	N1	H5	110.586		H4	N1	H5	109.646

Number	Element	Mulliken
1	N	-0.765
2	S	0.059
3	H	0.070
4	H	0.318
5	H	0.318

	x	y	z	Total
	0.509	0.790	0.000	0.940
CHELPG
AIM
ESP

	x	y	z
x	3.635	0.263	0.000
y	0.263	4.776	0.000
z	0.000	0.000	3.569

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)