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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-451.767929
Energy at 298.15K	-451.771533
HF Energy	-451.527544
Nuclear repulsion energy	58.040031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3358	9.24
2	A'	2704	2563	50.71
3	A'	1741	1651	9.93
4	A'	1094	1037	4.86
5	A'	887	841	36.05
6	A'	316	299	261.59
7	A"	3666	3476	21.60
8	A"	1154	1094	7.11
9	A"	596	565	40.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.028	1.085	0.000
S2	0.028	-0.613	0.000
H3	-1.294	-0.855	0.000
H4	0.330	1.532	0.857
H5	0.330	1.532	-0.857

	N1	S2	H3	H4	H5
N1		1.6973	2.3478	1.0127	1.0127
S2	1.6973		1.3442	2.3294	2.3294
H3	2.3478	1.3442		3.0125	3.0125
H4	1.0127	2.3294	3.0125		1.7131
H5	1.0127	2.3294	3.0125	1.7131

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/3-21G*

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	-451.768238
Energy at 298.15K	-451.771956
HF Energy	-451.528188
Nuclear repulsion energy	58.310084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3363	3.55
2	A'	2615	2479	104.49
3	A'	1734	1644	3.12
4	A'	1080	1023	39.64
5	A'	898	851	19.96
6	A'	380	360	368.20
7	A"	3676	3485	22.15
8	A"	1140	1081	9.08
9	A"	679	644	1.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	1.074	0.000
S2	0.067	-0.606	0.000
H3	-1.245	-0.942	0.000
H4	-0.149	1.560	0.861
H5	-0.149	1.560	-0.861

	N1	S2	H3	H4	H5
N1		1.6796	2.4052	1.0118	1.0118
S2	1.6796		1.3548	2.3407	2.3407
H3	2.4052	1.3548		2.8640	2.8640
H4	1.0118	2.3407	2.8640		1.7211
H5	1.0118	2.3407	2.8640	1.7211

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	100.409		S2	N1	H4	116.233
S2	N1	H5	116.233		H4	N1	H5	115.513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.356		S2	N1	H4	118.733
S2	N1	H5	118.733		H4	N1	H5	116.528

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)