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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	-21.835142
Energy at 298.15K	-21.838888
HF Energy	-21.835142
Nuclear repulsion energy	21.120116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3378	0.89
2	A'	2589	2510	31.97
3	A'	1671	1620	21.17
4	A'	1029	998	13.75
5	A'	895	867	62.73
6	A'	652	632	64.00
7	A"	3580	3470	6.19
8	A"	1137	1102	1.63
9	A"	433	419	62.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.129	0.000
S2	0.014	-0.627	0.000
H3	-1.340	-0.788	0.000
H4	0.507	1.461	0.827
H5	0.507	1.461	-0.827

	N1	S2	H3	H4	H5
N1		1.7568	2.3467	1.0184	1.0184
S2	1.7568		1.3631	2.2999	2.2999
H3	2.3467	1.3631		3.0249	3.0249
H4	1.0184	2.2999	3.0249		1.6546
H5	1.0184	2.2999	3.0249	1.6546

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/CEP-121G*

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	-21.833926
Energy at 298.15K	-21.837724
HF Energy	-21.833926
Nuclear repulsion energy	21.178760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3379	0.76
2	A'	2492	2416	87.59
3	A'	1650	1600	17.04
4	A'	1007	976	40.55
5	A'	867	840	34.06
6	A'	630	611	139.52
7	A"	3590	3480	6.12
8	A"	1117	1082	2.41
9	A"	530	514	4.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.117	0.000
S2	0.085	-0.619	0.000
H3	-1.257	-0.922	0.000
H4	-0.350	1.504	0.835
H5	-0.350	1.504	-0.835

	N1	S2	H3	H4	H5
N1		1.7358	2.4411	1.0176	1.0176
S2	1.7358		1.3756	2.3219	2.3219
H3	2.4411	1.3756		2.7213	2.7213
H4	1.0176	2.3219	2.7213		1.6697
H5	1.0176	2.3219	2.7213	1.6697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.744		S2	N1	H4	109.017
S2	N1	H5	109.017		H4	N1	H5	108.650

Number	Element	Mulliken
1	N	-0.740
2	S	-0.049
3	H	0.118
4	H	0.336
5	H	0.336

	x	y	z	Total
	0.674	0.860	0.000	1.093
CHELPG
AIM
ESP

	x	y	z
x	3.481	0.456	0.000
y	0.456	4.593	0.000
z	0.000	0.000	3.110

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)