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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	-454.680832
Energy at 298.15K	-454.684514
HF Energy	-454.680832
Nuclear repulsion energy	56.333562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3346	0.76
2	A'	2541	2521	36.30
3	A'	1596	1584	11.81
4	A'	995	988	20.78
5	A'	904	897	42.53
6	A'	585	581	36.68
7	A"	3468	3441	3.78
8	A"	1111	1102	0.56
9	A"	414	410	64.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.011	1.146	0.000
S2	0.011	-0.633	0.000
H3	-1.344	-0.794	0.000
H4	0.543	1.447	0.825
H5	0.543	1.447	-0.825

	N1	S2	H3	H4	H5
N1		1.7790	2.3663	1.0264	1.0264
S2	1.7790		1.3649	2.3000	2.3000
H3	2.3663	1.3649		3.0434	3.0434
H4	1.0264	2.3000	3.0434		1.6496
H5	1.0264	2.3000	3.0434	1.6496

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: BLYP/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	-454.679219
Energy at 298.15K	-454.682969
HF Energy	-454.679219
Nuclear repulsion energy	56.800190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3360	0.34
2	A'	2406	2387	107.73
3	A'	1580	1568	14.21
4	A'	987	979	43.59
5	A'	855	849	35.37
6	A'	569	565	115.37
7	A"	3494	3467	4.62
8	A"	1094	1085	1.39
9	A"	531	527	5.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	1.125	0.000
S2	0.087	-0.620	0.000
H3	-1.253	-0.959	0.000
H4	-0.371	1.501	0.836
H5	-0.371	1.501	-0.836

	N1	S2	H3	H4	H5
N1		1.7453	2.4779	1.0242	1.0242
S2	1.7453		1.3818	2.3248	2.3248
H3	2.4779	1.3818		2.7433	2.7433
H4	1.0242	2.3248	2.7433		1.6713
H5	1.0242	2.3248	2.7433	1.6713

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.763		S2	N1	H4	107.066
S2	N1	H5	107.066		H4	N1	H5	106.943

Number	Element	Mulliken
1	N	-0.634
2	S	0.046
3	H	0.068
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.668	0.836	0.000	1.070
CHELPG
AIM
ESP

	x	y	z
x	3.226	0.571	0.000
y	0.571	4.390	0.000
z	0.000	0.000	2.763

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)