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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	-454.086715
Energy at 298.15K	-454.090449
HF Energy	-453.714679
Nuclear repulsion energy	56.824192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	4.04
2	A'	2695	2695	8.82
3	A'	1625	1625	12.20
4	A'	1040	1040	14.97
5	A'	903	903	43.15
6	A'	679	679	41.74
7	A"	3605	3605	16.22
8	A"	1141	1141	0.23
9	A"	392	392	48.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.132	0.000
S2	0.012	-0.629	0.000
H3	-1.334	-0.770	0.000
H4	0.524	1.451	0.823
H5	0.524	1.451	-0.823

	N1	S2	H3	H4	H5
N1		1.7609	2.3302	1.0196	1.0196
S2	1.7609		1.3533	2.2939	2.2939
H3	2.3302	1.3533		3.0096	3.0096
H4	1.0196	2.2939	3.0096		1.6453
H5	1.0196	2.2939	3.0096	1.6453

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-454.085829
Energy at 298.15K	-454.089620
HF Energy	-453.714608
Nuclear repulsion energy	57.009856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3515	1.56
2	A'	2629	2629	28.60
3	A'	1612	1612	13.69
4	A'	1020	1020	26.91
5	A'	884	884	24.81
6	A'	658	658	71.55
7	A"	3620	3620	16.29
8	A"	1125	1125	0.35
9	A"	478	478	3.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	1.125	0.000
S2	0.087	-0.621	0.000
H3	-1.246	-0.897	0.000
H4	-0.383	1.485	0.828
H5	-0.383	1.485	-0.828

	N1	S2	H3	H4	H5
N1		1.7460	2.4216	1.0185	1.0185
S2	1.7460		1.3612	2.3116	2.3116
H3	2.4216	1.3612		2.6653	2.6653
H4	1.0185	2.3116	2.6653		1.6569
H5	1.0185	2.3116	2.6653	1.6569

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.989		S2	N1	H4	108.201
S2	N1	H5	108.201		H4	N1	H5	107.567

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.682		S2	N1	H4	110.710
S2	N1	H5	110.710		H4	N1	H5	108.863

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)