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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	-454.524016
Energy at 298.15K	-454.527738
HF Energy	-454.420930
Nuclear repulsion energy	56.929440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3343	3.48
2	A'	2676	2563	17.64
3	A'	1623	1555	11.22
4	A'	1034	990	15.23
5	A'	915	877	43.50
6	A'	665	637	35.92
7	A"	3585	3433	9.58
8	A"	1139	1091	0.61
9	A"	388	371	64.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.011	1.131	0.000
S2	0.011	-0.626	0.000
H3	-1.336	-0.776	0.000
H4	0.540	1.434	0.820
H5	0.540	1.434	-0.820

	N1	S2	H3	H4	H5
N1		1.7566	2.3353	1.0214	1.0214
S2	1.7566		1.3560	2.2786	2.2786
H3	2.3353	1.3560		3.0128	3.0128
H4	1.0214	2.2786	3.0128		1.6392
H5	1.0214	2.2786	3.0128	1.6392

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-454.523170
Energy at 298.15K	-454.526980
HF Energy	-454.420480
Nuclear repulsion energy	57.229419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3350	1.30
2	A'	2585	2476	59.77
3	A'	1607	1539	15.44
4	A'	1028	985	33.20
5	A'	888	851	23.18
6	A'	652	624	86.90
7	A"	3601	3449	10.81
8	A"	1123	1075	0.83
9	A"	509	487	4.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.088	1.118	0.000
S2	0.088	-0.616	0.000
H3	-1.245	-0.918	0.000
H4	-0.390	1.476	0.827
H5	-0.390	1.476	-0.827

	N1	S2	H3	H4	H5
N1		1.7343	2.4337	1.0201	1.0201
S2	1.7343		1.3668	2.3003	2.3003
H3	2.4337	1.3668		2.6736	2.6736
H4	1.0201	2.3003	2.6736		1.6541
H5	1.0201	2.3003	2.6736	1.6541

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.377		S2	N1	H4	107.230
S2	N1	H5	107.230		H4	N1	H5	106.732

Number	Element	Mulliken
1	N	-0.305
2	S	-0.019
3	H	0.082
4	H	0.121
5	H	0.121

	x	y	z	Total
	0.592	0.695	0.000	0.913
CHELPG
AIM
ESP

	x	y	z
x	3.275	0.560	0.000
y	0.560	4.241	0.000
z	0.000	0.000	2.434

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)