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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	-454.702280
Energy at 298.15K	-454.706073
HF Energy	-454.702280
Nuclear repulsion energy	57.697364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3563	9.82
2	A'	2716	2716	11.30
3	A'	1650	1650	16.05
4	A'	1052	1052	14.04
5	A'	896	896	53.58
6	A'	671	671	90.64
7	A"	3659	3659	26.62
8	A"	1154	1154	5.25
9	A"	461	461	66.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.106	0.000
S2	0.016	-0.618	0.000
H3	-1.319	-0.783	0.000
H4	0.480	1.459	0.826
H5	0.480	1.459	-0.826

	N1	S2	H3	H4	H5
N1		1.7239	2.3130	1.0111	1.0111
S2	1.7239		1.3447	2.2828	2.2828
H3	2.3130	1.3447		2.9908	2.9908
H4	1.0111	2.2828	2.9908		1.6521
H5	1.0111	2.2828	2.9908	1.6521

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-311G**

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	-454.701214
Energy at 298.15K	-454.705019
HF Energy	-454.701214
Nuclear repulsion energy	57.971963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3571	5.63
2	A'	2585	2585	42.30
3	A'	1630	1630	9.88
4	A'	1038	1038	39.88
5	A'	878	878	23.37
6	A'	604	604	163.93
7	A"	3678	3678	27.16
8	A"	1125	1125	6.99
9	A"	536	536	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.094	0.000
S2	0.082	-0.610	0.000
H3	-1.241	-0.905	0.000
H4	-0.320	1.500	0.834
H5	-0.320	1.500	-0.834

	N1	S2	H3	H4	H5
N1		1.7038	2.3969	1.0102	1.0102
S2	1.7038		1.3553	2.3033	2.3033
H3	2.3969	1.3553		2.7065	2.7065
H4	1.0102	2.3033	2.7065		1.6674
H5	1.0102	2.3033	2.7065	1.6674

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.062		S2	N1	H4	110.431
S2	N1	H5	110.431		H4	N1	H5	109.563

Number	Element	Mulliken
1	N	-0.666
2	S	0.052
3	H	0.087
4	H	0.264
5	H	0.264

	x	y	z	Total
	0.509	0.906	0.000	1.040
CHELPG
AIM
ESP

	x	y	z
x	3.326	0.444	0.000
y	0.444	4.368	0.000
z	0.000	0.000	2.675

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)