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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	-454.734085
Energy at 298.15K	-454.737874
HF Energy	-454.734085
Nuclear repulsion energy	58.119352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3420	8.38
2	A'	2680	2567	14.74
3	A'	1633	1564	11.48
4	A'	1058	1013	7.61
5	A'	900	862	32.28
6	A'	647	619	92.42
7	A"	3669	3514	22.94
8	A"	1138	1090	1.39
9	A"	476	456	46.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.097	0.000
S2	0.015	-0.611	0.000
H3	-1.318	-0.790	0.000
H4	0.489	1.440	0.823
H5	0.489	1.440	-0.823

	N1	S2	H3	H4	H5
N1		1.7075	2.3099	1.0095	1.0095
S2	1.7075		1.3446	2.2595	2.2595
H3	2.3099	1.3446		2.9853	2.9853
H4	1.0095	2.2595	2.9853		1.6452
H5	1.0095	2.2595	2.9853	1.6452

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/6-31G(2df,p)

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	-454.733713
Energy at 298.15K	-454.737545
HF Energy	-454.733713
Nuclear repulsion energy	58.390804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3420	3.77
2	A'	2585	2475	44.36
3	A'	1620	1551	11.93
4	A'	1027	984	27.36
5	A'	903	865	13.52
6	A'	617	591	146.18
7	A"	3680	3524	22.22
8	A"	1118	1071	1.89
9	A"	567	543	2.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.085	0.000
S2	0.083	-0.603	0.000
H3	-1.236	-0.913	0.000
H4	-0.333	1.479	0.830
H5	-0.333	1.479	-0.830

	N1	S2	H3	H4	H5
N1		1.6883	2.3940	1.0085	1.0085
S2	1.6883		1.3546	2.2796	2.2796
H3	2.3940	1.3546		2.6878	2.6878
H4	1.0085	2.2796	2.6878		1.6600
H5	1.0085	2.2796	2.6878	1.6600

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.658		S2	N1	H4	109.850
S2	N1	H5	109.850		H4	N1	H5	109.150

Number	Element	Mulliken
1	N	-0.532
2	S	-0.177
3	H	0.161
4	H	0.274
5	H	0.274

	x	y	z	Total
	0.496	1.059	0.000	1.169
CHELPG
AIM
ESP

	x	y	z
x	3.392	0.454	0.000
y	0.454	4.413	0.000
z	0.000	0.000	3.172

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)