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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	-454.743376
Energy at 298.15K	-454.747090
HF Energy	-454.743376
Nuclear repulsion energy	56.791802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3335	2.08
2	A'	2634	2562	20.15
3	A'	1616	1571	10.76
4	A'	1023	995	17.35
5	A'	913	888	37.22
6	A'	650	632	30.44
7	A"	3520	3423	6.51
8	A"	1127	1096	0.58
9	A"	392	381	64.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.135	0.000
S2	0.010	-0.627	0.000
H3	-1.342	-0.775	0.000
H4	0.550	1.428	0.821
H5	0.550	1.428	-0.821

	N1	S2	H3	H4	H5
N1		1.7613	2.3402	1.0252	1.0252
S2	1.7613		1.3604	2.2772	2.2772
H3	2.3402	1.3604		3.0179	3.0179
H4	1.0252	2.2772	3.0179		1.6414
H5	1.0252	2.2772	3.0179	1.6414

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/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	-454.742289
Energy at 298.15K	-454.746086
HF Energy	-454.742289
Nuclear repulsion energy	57.132358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3343	1.08
2	A'	2536	2466	68.00
3	A'	1599	1555	15.92
4	A'	1015	987	33.87
5	A'	882	858	21.28
6	A'	631	614	83.13
7	A"	3537	3440	7.68
8	A"	1111	1080	0.81
9	A"	513	499	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.089	1.120	0.000
S2	0.089	-0.616	0.000
H3	-1.248	-0.929	0.000
H4	-0.397	1.474	0.829
H5	-0.397	1.474	-0.829

	N1	S2	H3	H4	H5
N1		1.7361	2.4466	1.0237	1.0237
S2	1.7361		1.3729	2.3002	2.3002
H3	2.4466	1.3729		2.6808	2.6808
H4	1.0237	2.3002	2.6808		1.6580
H5	1.0237	2.3002	2.6808	1.6580

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.271		S2	N1	H4	106.611
S2	N1	H5	106.611		H4	N1	H5	106.359

Number	Element	Mulliken
1	N	-0.303
2	S	-0.050
3	H	0.096
4	H	0.128
5	H	0.128

	x	y	z	Total
	0.588	0.764	0.000	0.964
CHELPG
AIM
ESP

	x	y	z
x	3.333	0.566	0.000
y	0.566	4.340	0.000
z	0.000	0.000	2.471

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)