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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	-454.709764
Energy at 298.15K	-454.713435
HF Energy	-454.709764
Nuclear repulsion energy	56.486294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3343	1.03
2	A'	2571	2549	24.72
3	A'	1583	1570	9.70
4	A'	1006	997	16.06
5	A'	908	900	33.08
6	A'	622	617	26.21
7	A"	3466	3436	4.27
8	A"	1113	1104	0.54
9	A"	370	367	60.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.143	0.000
S2	0.010	-0.630	0.000
H3	-1.349	-0.777	0.000
H4	0.562	1.428	0.819
H5	0.562	1.428	-0.819

	N1	S2	H3	H4	H5
N1		1.7736	2.3522	1.0277	1.0277
S2	1.7736		1.3665	2.2827	2.2827
H3	2.3522	1.3665		3.0300	3.0300
H4	1.0277	2.2827	3.0300		1.6381
H5	1.0277	2.2827	3.0300	1.6381

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/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	-454.708819
Energy at 298.15K	-454.712580
HF Energy	-454.708819
Nuclear repulsion energy	56.855666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3347	0.54
2	A'	2468	2447	77.67
3	A'	1565	1552	15.20
4	A'	999	990	30.35
5	A'	868	860	22.95
6	A'	608	603	76.07
7	A"	3479	3449	5.29
8	A"	1096	1086	0.80
9	A"	495	491	4.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.090	1.127	0.000
S2	0.090	-0.619	0.000
H3	-1.253	-0.936	0.000
H4	-0.408	1.475	0.827
H5	-0.408	1.475	-0.827

	N1	S2	H3	H4	H5
N1		1.7464	2.4620	1.0261	1.0261
S2	1.7464		1.3801	2.3056	2.3056
H3	2.4620	1.3801		2.6852	2.6852
H4	1.0261	2.3056	2.6852		1.6547
H5	1.0261	2.3056	2.6852	1.6547

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.158		S2	N1	H4	106.067
S2	N1	H5	106.067		H4	N1	H5	105.680

Number	Element	Mulliken
1	N	-0.269
2	S	-0.047
3	H	0.088
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.605	0.719	0.000	0.940
CHELPG
AIM
ESP

	x	y	z
x	3.386	0.571	0.000
y	0.571	4.391	0.000
z	0.000	0.000	2.491

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)