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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	-454.758469
Energy at 298.15K	-454.762174
HF Energy	-454.758469
Nuclear repulsion energy	56.855882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3387	5.14
2	A'	2614	2537	10.06
3	A'	1594	1547	12.09
4	A'	1015	985	8.81
5	A'	869	844	44.18
6	A'	642	623	53.12
7	A"	3586	3480	20.97
8	A"	1114	1081	0.62
9	A"	397	386	46.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.129	0.000
S2	0.014	-0.628	0.000
H3	-1.338	-0.783	0.000
H4	0.509	1.460	0.825
H5	0.509	1.460	-0.825

	N1	S2	H3	H4	H5
N1		1.7571	2.3415	1.0174	1.0174
S2	1.7571		1.3604	2.2990	2.2990
H3	2.3415	1.3604		3.0200	3.0200
H4	1.0174	2.2990	3.0200		1.6502
H5	1.0174	2.2990	3.0200	1.6502

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-454.757820
Energy at 298.15K	-454.761578
HF Energy	-454.757820
Nuclear repulsion energy	57.060933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3389	1.93
2	A'	2541	2466	33.54
3	A'	1582	1535	12.43
4	A'	990	961	21.03
5	A'	858	832	25.30
6	A'	615	597	91.34
7	A"	3599	3492	20.89
8	A"	1098	1066	0.96
9	A"	485	470	2.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.120	0.000
S2	0.086	-0.620	0.000
H3	-1.252	-0.914	0.000
H4	-0.360	1.498	0.832
H5	-0.360	1.498	-0.832

	N1	S2	H3	H4	H5
N1		1.7404	2.4341	1.0164	1.0164
S2	1.7404		1.3692	2.3185	2.3185
H3	2.4341	1.3692		2.7019	2.7019
H4	1.0164	2.3185	2.7019		1.6638
H5	1.0164	2.3185	2.7019	1.6638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.541		S2	N1	H4	108.989
S2	N1	H5	108.989		H4	N1	H5	108.391

Number	Element	Mulliken
1	N	-0.267
2	S	0.296
3	H	0.019
4	H	-0.024
5	H	-0.024

	x	y	z	Total
	0.542	0.826	0.000	0.988
CHELPG
AIM
ESP

	x	y	z
x	4.577	0.310	0.000
y	0.310	5.860	0.000
z	0.000	0.000	4.434

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)