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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	-454.097845
Energy at 298.15K	-454.101626
HF Energy	-453.697184
Nuclear repulsion energy	57.701428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3386	8.53
2	A'	2714	2571	9.62
3	A'	1667	1579	13.17
4	A'	1066	1010	13.34
5	A'	923	875	46.67
6	A'	683	648	68.98
7	A"	3670	3477	20.38
8	A"	1165	1104	0.83
9	A"	433	411	51.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.110	0.000
S2	0.013	-0.617	0.000
H3	-1.318	-0.782	0.000
H4	0.507	1.438	0.820
H5	0.507	1.438	-0.820

	N1	S2	H3	H4	H5
N1		1.7271	2.3135	1.0116	1.0116
S2	1.7271		1.3413	2.2667	2.2667
H3	2.3135	1.3413		2.9883	2.9883
H4	1.0116	2.2667	2.9883		1.6397
H5	1.0116	2.2667	2.9883	1.6397

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD/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	-454.097255
Energy at 298.15K	-454.101100
HF Energy	-453.697517
Nuclear repulsion energy	57.944260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3391	4.45
2	A'	2643	2504	33.12
3	A'	1652	1565	14.75
4	A'	1055	999	33.24
5	A'	906	859	22.25
6	A'	661	626	117.66
7	A"	3683	3490	20.18
8	A"	1147	1087	1.06
9	A"	539	510	3.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.100	0.000
S2	0.085	-0.609	0.000
H3	-1.232	-0.907	0.000
H4	-0.360	1.475	0.827
H5	-0.360	1.475	-0.827

	N1	S2	H3	H4	H5
N1		1.7094	2.4008	1.0106	1.0106
S2	1.7094		1.3498	2.2853	2.2853
H3	2.4008	1.3498		2.6676	2.6676
H4	1.0106	2.2853	2.6676		1.6533
H5	1.0106	2.2853	2.6676	1.6533

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.072		S2	N1	H4	108.895
S2	N1	H5	108.895		H4	N1	H5	108.274

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.765		S2	N1	H4	111.730
S2	N1	H5	111.730		H4	N1	H5	109.765

All results from a given calculation for NH2SH (Thiohydroxylamine)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)