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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	-454.760120
Energy at 298.15K	-454.763901
HF Energy	-454.760120
Nuclear repulsion energy	57.327681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3403	2.27
2	A'	2575	2488	37.00
3	A'	1698	1641	18.76
4	A'	1042	1007	11.34
5	A'	900	870	67.14
6	A'	625	604	77.47
7	A"	3613	3491	10.71
8	A"	1166	1127	7.30
9	A"	481	465	72.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.116	0.000
S2	0.016	-0.621	0.000
H3	-1.329	-0.797	0.000
H4	0.485	1.464	0.826
H5	0.485	1.464	-0.826

	N1	S2	H3	H4	H5
N1		1.7373	2.3377	1.0119	1.0119
S2	1.7373		1.3557	2.2918	2.2918
H3	2.3377	1.3557		3.0138	3.0138
H4	1.0119	2.2918	3.0138		1.6519
H5	1.0119	2.2918	3.0138	1.6519

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-311G*

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	-454.758920
Energy at 298.15K	-454.762735
HF Energy	-454.758920
Nuclear repulsion energy	57.694460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3407	1.32
2	A'	2456	2373	104.56
3	A'	1677	1620	10.49
4	A'	1017	983	44.69
5	A'	870	841	29.05
6	A'	593	573	178.90
7	A"	3627	3504	11.46
8	A"	1145	1106	9.90
9	A"	576	557	5.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.099	0.000
S2	0.082	-0.612	0.000
H3	-1.252	-0.929	0.000
H4	-0.314	1.510	0.835
H5	-0.314	1.510	-0.835

	N1	S2	H3	H4	H5
N1		1.7109	2.4276	1.0109	1.0109
S2	1.7109		1.3706	2.3141	2.3141
H3	2.4276	1.3706		2.7435	2.7435
H4	1.0109	2.3141	2.7435		1.6690
H5	1.0109	2.3141	2.7435	1.6690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.425		S2	N1	H4	110.140
S2	N1	H5	110.140		H4	N1	H5	109.423

Number	Element	Mulliken
1	N	-0.849
2	S	-0.012
3	H	0.152
4	H	0.354
5	H	0.354

	x	y	z	Total
	0.594	0.958	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	3.327	0.463	0.000
y	0.463	4.362	0.000
z	0.000	0.000	2.579

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)