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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	-454.718305
Energy at 298.15K	-454.722074
HF Energy	-454.718305
Nuclear repulsion energy	57.727468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3409	8.38
2	A'	2694	2564	22.35
3	A'	1654	1575	20.82
4	A'	1048	998	12.55
5	A'	876	834	46.51
6	A'	645	614	117.06
7	A"	3691	3513	34.57
8	A"	1140	1085	2.39
9	A"	465	442	60.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.104	0.000
S2	0.017	-0.617	0.000
H3	-1.320	-0.785	0.000
H4	0.468	1.468	0.829
H5	0.468	1.468	-0.829

	N1	S2	H3	H4	H5
N1		1.7208	2.3137	1.0113	1.0113
S2	1.7208		1.3471	2.2884	2.2884
H3	2.3137	1.3471		2.9927	2.9927
H4	1.0113	2.2884	2.9927		1.6576
H5	1.0113	2.2884	2.9927	1.6576

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/6-31+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	-454.717053
Energy at 298.15K	-454.720853
HF Energy	-454.717053
Nuclear repulsion energy	57.989881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3413	3.40
2	A'	2601	2476	69.40
3	A'	1637	1558	12.06
4	A'	1024	975	34.08
5	A'	878	836	26.82
6	A'	596	567	187.76
7	A"	3704	3526	33.18
8	A"	1121	1067	4.08
9	A"	550	523	1.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	1.092	0.000
S2	0.080	-0.610	0.000
H3	-1.245	-0.906	0.000
H4	-0.302	1.509	0.836
H5	-0.302	1.509	-0.836

	N1	S2	H3	H4	H5
N1		1.7011	2.3973	1.0102	1.0102
S2	1.7011		1.3579	2.3100	2.3100
H3	2.3973	1.3579		2.7246	2.7246
H4	1.0102	2.3100	2.7246		1.6727
H5	1.0102	2.3100	2.7246	1.6727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.156		S2	N1	H4	111.100
S2	N1	H5	111.100		H4	N1	H5	110.077

Number	Element	Mulliken
1	N	-0.773
2	S	0.026
3	H	0.083
4	H	0.332
5	H	0.332

	x	y	z	Total
	0.456	0.906	0.000	1.014
CHELPG
AIM
ESP

	x	y	z
x	3.604	0.292	0.000
y	0.292	4.668	0.000
z	0.000	0.000	3.501

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)