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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	-21.616634
Energy at 298.15K	-21.620404
HF Energy	-21.334696
Nuclear repulsion energy	21.125457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3356	5.19
2	A'	2751	2611	19.52
3	A'	1681	1596	18.86
4	A'	1052	999	24.43
5	A'	929	882	66.69
6	A'	703	667	56.45
7	A"	3648	3464	12.94
8	A"	1164	1105	1.00
9	A"	423	402	90.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.129	0.000
S2	0.013	-0.628	0.000
H3	-1.332	-0.768	0.000
H4	0.518	1.454	0.829
H5	0.518	1.454	-0.829

	N1	S2	H3	H4	H5
N1		1.7564	2.3254	1.0243	1.0243
S2	1.7564		1.3525	2.2970	2.2970
H3	2.3254	1.3525		3.0084	3.0084
H4	1.0243	2.2970	3.0084		1.6586
H5	1.0243	2.2970	3.0084	1.6586

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2/CEP-31G*

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	-21.614561
Energy at 298.15K	-21.618397
HF Energy	-21.333783
Nuclear repulsion energy	21.179860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3359	1.64
2	A'	2663	2528	71.43
3	A'	1665	1581	17.27
4	A'	1046	993	49.39
5	A'	899	853	33.79
6	A'	681	647	124.56
7	A"	3660	3475	12.85
8	A"	1147	1089	1.35
9	A"	530	503	5.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.118	0.000
S2	0.086	-0.619	0.000
H3	-1.247	-0.908	0.000
H4	-0.365	1.495	0.838
H5	-0.365	1.495	-0.838

	N1	S2	H3	H4	H5
N1		1.7366	2.4249	1.0234	1.0234
S2	1.7366		1.3638	2.3181	2.3181
H3	2.4249	1.3638		2.6935	2.6935
H4	1.0234	2.3181	2.6935		1.6756
H5	1.0234	2.3181	2.6935	1.6756

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.957		S2	N1	H4	108.509
S2	N1	H5	108.509		H4	N1	H5	108.129

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.242		S2	N1	H4	111.632
S2	N1	H5	111.632		H4	N1	H5	109.898

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)