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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	-454.095455
Energy at 298.15K	-454.099240
HF Energy	-453.697279
Nuclear repulsion energy	57.756810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3399	9.75
2	A'	2729	2585	7.88
3	A'	1671	1583	13.68
4	A'	1070	1013	13.38
5	A'	925	876	46.60
6	A'	689	652	71.93
7	A"	3686	3491	22.36
8	A"	1169	1108	0.88
9	A"	435	412	51.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.109	0.000
S2	0.013	-0.616	0.000
H3	-1.317	-0.781	0.000
H4	0.505	1.438	0.820
H5	0.505	1.438	-0.820

	N1	S2	H3	H4	H5
N1		1.7251	2.3108	1.0109	1.0109
S2	1.7251		1.3401	2.2658	2.2658
H3	2.3108	1.3401		2.9857	2.9857
H4	1.0109	2.2658	2.9857		1.6391
H5	1.0109	2.2658	2.9857	1.6391

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCD/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	-454.094931
Energy at 298.15K	-454.098780
HF Energy	-453.697616
Nuclear repulsion energy	58.002944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3403	5.25
2	A'	2661	2521	29.03
3	A'	1657	1569	14.59
4	A'	1059	1003	32.87
5	A'	910	862	21.75
6	A'	665	629	120.73
7	A"	3699	3503	22.13
8	A"	1151	1090	1.13
9	A"	540	511	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.099	0.000
S2	0.085	-0.609	0.000
H3	-1.231	-0.904	0.000
H4	-0.358	1.475	0.826
H5	-0.358	1.475	-0.826

	N1	S2	H3	H4	H5
N1		1.7074	2.3964	1.0099	1.0099
S2	1.7074		1.3484	2.2844	2.2844
H3	2.3964	1.3484		2.6655	2.6655
H4	1.0099	2.2844	2.6655		1.6528
H5	1.0099	2.2844	2.6655	1.6528

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.053		S2	N1	H4	109.009
S2	N1	H5	109.009		H4	N1	H5	108.326

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.666		S2	N1	H4	111.851
S2	N1	H5	111.851		H4	N1	H5	109.824

All results from a given calculation for NH2SH (Thiohydroxylamine)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)