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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	-454.541969
Energy at 298.15K	-454.545711
HF Energy	-454.541969
Nuclear repulsion energy	57.287480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3376	5.62
2	A'	2663	2561	17.31
3	A'	1612	1551	11.67
4	A'	1028	989	11.92
5	A'	902	867	40.53
6	A'	674	648	51.34
7	A"	3606	3469	15.14
8	A"	1134	1090	0.92
9	A"	409	394	64.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.119	0.000
S2	0.012	-0.620	0.000
H3	-1.338	-0.780	0.000
H4	0.530	1.432	0.821
H5	0.530	1.432	-0.821

	N1	S2	H3	H4	H5
N1		1.7394	2.3306	1.0199	1.0199
S2	1.7394		1.3597	2.2699	2.2699
H3	2.3306	1.3597		3.0095	3.0095
H4	1.0199	2.2699	3.0095		1.6425
H5	1.0199	2.2699	3.0095	1.6425

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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	-454.541177
Energy at 298.15K	-454.544994
HF Energy	-454.541177
Nuclear repulsion energy	57.584541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3384	2.46
2	A'	2562	2465	59.40
3	A'	1595	1534	14.23
4	A'	1016	978	30.16
5	A'	891	857	16.36
6	A'	649	624	113.36
7	A"	3625	3486	16.68
8	A"	1115	1072	1.35
9	A"	523	503	3.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	1.106	0.000
S2	0.087	-0.611	0.000
H3	-1.248	-0.923	0.000
H4	-0.373	1.478	0.829
H5	-0.373	1.478	-0.829

	N1	S2	H3	H4	H5
N1		1.7172	2.4287	1.0185	1.0185
S2	1.7172		1.3710	2.2938	2.2938
H3	2.4287	1.3710		2.6860	2.6860
H4	1.0185	2.2938	2.6860		1.6589
H5	1.0185	2.2938	2.6860	1.6589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.769		S2	N1	H4	107.838
S2	N1	H5	107.838		H4	N1	H5	107.266

Number	Element	Mulliken
1	N	-0.315
2	S	-0.047
3	H	0.101
4	H	0.131
5	H	0.131

	x	y	z	Total
	0.554	0.793	0.000	0.967
CHELPG
AIM
ESP

	x	y	z
x	3.289	0.555	0.000
y	0.555	4.207	0.000
z	0.000	0.000	2.439

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)