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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	-454.654326
Energy at 298.15K	-454.658089
HF Energy	-454.654326
Nuclear repulsion energy	57.676341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3378	8.82
2	A'	2718	2583	24.28
3	A'	1647	1565	16.44
4	A'	1054	1002	16.36
5	A'	908	863	50.85
6	A'	678	644	94.42
7	A"	3659	3477	22.29
8	A"	1150	1093	1.36
9	A"	429	408	61.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.108	0.000
S2	0.015	-0.617	0.000
H3	-1.319	-0.783	0.000
H4	0.490	1.452	0.826
H5	0.490	1.452	-0.826

	N1	S2	H3	H4	H5
N1		1.7250	2.3142	1.0133	1.0133
S2	1.7250		1.3442	2.2781	2.2781
H3	2.3142	1.3442		2.9920	2.9920
H4	1.0133	2.2781	2.9920		1.6519
H5	1.0133	2.2781	2.9920	1.6519

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-31G**

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	-454.653048
Energy at 298.15K	-454.656853
HF Energy	-454.653048
Nuclear repulsion energy	57.967151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3395	4.01
2	A'	2581	2453	70.28
3	A'	1628	1547	13.85
4	A'	1035	983	44.00
5	A'	891	847	21.69
6	A'	617	587	183.08
7	A"	3688	3505	23.25
8	A"	1122	1067	2.34
9	A"	535	508	4.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.095	0.000
S2	0.082	-0.609	0.000
H3	-1.239	-0.913	0.000
H4	-0.325	1.496	0.835
H5	-0.325	1.496	-0.835

	N1	S2	H3	H4	H5
N1		1.7035	2.4039	1.0119	1.0119
S2	1.7035		1.3560	2.3003	2.3003
H3	2.4039	1.3560		2.7086	2.7086
H4	1.0119	2.3003	2.7086		1.6702
H5	1.0119	2.3003	2.7086	1.6702

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.095		S2	N1	H4	109.859
S2	N1	H5	109.859		H4	N1	H5	109.206

Number	Element	Mulliken
1	N	-0.747
2	S	0.079
3	H	0.075
4	H	0.296
5	H	0.296

	x	y	z	Total
	0.593	0.898	0.000	1.076
CHELPG
AIM
ESP

	x	y	z
x	3.126	0.547	0.000
y	0.547	4.100	0.000
z	0.000	0.000	2.718

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)