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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	-454.184979
Energy at 298.15K	-454.180690
HF Energy	-453.674147
Nuclear repulsion energy	58.289822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3786	9.62
2	A'	2905	2905	33.56
3	A'	1821	1821	18.05
4	A'	1141	1141	18.70
5	A'	941	941	55.65
6	A'	727	727	139.37
7	A"	3888	3888	26.99
8	A"	1243	1243	1.96
9	A"	482	482	64.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.094	0.000
S2	0.017	-0.612	0.000
H3	-1.295	-0.798	0.000
H4	0.447	1.465	0.820
H5	0.447	1.465	-0.820

	N1	S2	H3	H4	H5
N1		1.7062	2.3030	0.9968	0.9968
S2	1.7062		1.3259	2.2737	2.2737
H3	2.3030	1.3259		2.9711	2.9711
H4	0.9968	2.2737	2.9711		1.6394
H5	0.9968	2.2737	2.9711	1.6394

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CBS-Q

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	-454.184831
Energy at 298.15K	-454.188853
HF Energy	-453.673407
Nuclear repulsion energy	58.486969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3785	4.83
2	A'	2824	2824	84.23
3	A'	1808	1808	13.98
4	A'	1136	1136	55.71
5	A'	939	939	25.74
6	A'	693	693	213.68
7	A"	3894	3894	26.10
8	A"	1228	1228	2.36
9	A"	581	581	4.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.079	1.086	0.000
S2	0.079	-0.606	0.000
H3	-1.224	-0.897	0.000
H4	-0.298	1.496	0.826
H5	-0.298	1.496	-0.826

	N1	S2	H3	H4	H5
N1		1.6914	2.3721	0.9965	0.9965
S2	1.6914		1.3348	2.2900	2.2900
H3	2.3721	1.3348		2.6955	2.6955
H4	0.9965	2.2900	2.6955		1.6514
H5	0.9965	2.2900	2.6955	1.6514

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.063		S2	N1	H4	111.831
S2	N1	H5	111.831		H4	N1	H5	110.636

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.588		S2	N1	H4	114.353
S2	N1	H5	114.353		H4	N1	H5	111.909

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)