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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	-454.754307
Energy at 298.15K	-454.758010
HF Energy	-454.754307
Nuclear repulsion energy	57.455432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3394	2.73
2	A'	2578	2542	18.87
3	A'	1596	1575	11.74
4	A'	1020	1006	6.15
5	A'	870	858	40.46
6	A'	603	595	70.89
7	A"	3534	3485	13.79
8	A"	1110	1095	1.68
9	A"	424	419	48.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.114	0.000
S2	0.014	-0.619	0.000
H3	-1.327	-0.784	0.000
H4	0.501	1.450	0.825
H5	0.501	1.450	-0.825

	N1	S2	H3	H4	H5
N1		1.7332	2.3239	1.0150	1.0150
S2	1.7332		1.3509	2.2805	2.2805
H3	2.3239	1.3509		3.0021	3.0021
H4	1.0150	2.2805	3.0021		1.6498
H5	1.0150	2.2805	3.0021	1.6498

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/Def2TZVPP

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	-454.754088
Energy at 298.15K	-454.757851
HF Energy	-454.754088
Nuclear repulsion energy	57.717798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3395	0.43
2	A'	2499	2464	55.27
3	A'	1583	1561	12.73
4	A'	993	979	20.65
5	A'	863	851	23.11
6	A'	587	579	115.12
7	A"	3543	3495	13.85
8	A"	1094	1079	2.00
9	A"	521	514	2.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.103	0.000
S2	0.084	-0.611	0.000
H3	-1.242	-0.918	0.000
H4	-0.350	1.488	0.832
H5	-0.350	1.488	-0.832

	N1	S2	H3	H4	H5
N1		1.7137	2.4168	1.0142	1.0142
S2	1.7137		1.3613	2.2993	2.2993
H3	2.4168	1.3613		2.6975	2.6975
H4	1.0142	2.2993	2.6975		1.6630
H5	1.0142	2.2993	2.6975	1.6630

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.011		S2	N1	H4	109.363
S2	N1	H5	109.363		H4	N1	H5	108.717

Number	Element	Mulliken
1	N	-0.316
2	S	-0.094
3	H	0.098
4	H	0.156
5	H	0.156

	x	y	z	Total
	0.545	0.919	0.000	1.068
CHELPG
AIM
ESP

	x	y	z
x	3.926	0.379	0.000
y	0.379	5.151	0.000
z	0.000	0.000	3.277

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)