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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	-449.305906
Energy at 298.15K	-449.309410
HF Energy	-449.305906
Nuclear repulsion energy	55.048139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3002	27.45
2	A'	2858	2611	28.56
3	A'	1808	1652	1.48
4	A'	1175	1074	19.72
5	A'	1015	927	9.81
6	A'	760	695	3.11
7	A"	3472	3172	31.50
8	A"	1229	1123	1.63
9	A"	227	207	59.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.002	1.180	0.000
S2	0.002	-0.647	0.000
H3	-1.372	-0.717	0.000
H4	0.668	1.405	0.820
H5	0.668	1.405	-0.820

	N1	S2	H3	H4	H5
N1		1.8266	2.3420	1.0804	1.0804
S2	1.8266		1.3752	2.3082	2.3082
H3	2.3420	1.3752		3.0559	3.0559
H4	1.0804	2.3082	3.0559		1.6400
H5	1.0804	2.3082	3.0559	1.6400

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBE/STO-3G

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	-449.300114
Energy at 298.15K	-449.303737
HF Energy	-449.300114
Nuclear repulsion energy	55.150743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	2998	24.91
2	A'	2772	2532	71.34
3	A'	1787	1632	9.92
4	A'	1161	1060	11.10
5	A'	951	869	19.68
6	A'	681	622	12.06
7	A"	3486	3185	34.66
8	A"	1215	1110	2.00
9	A"	378	346	9.44

Atom	x (Å)	y (Å)	z (Å)
N1	0.102	1.174	0.000
S2	0.102	-0.641	0.000
H3	-1.270	-0.838	0.000
H4	-0.536	1.441	0.827
H5	-0.536	1.441	-0.827

	N1	S2	H3	H4	H5
N1		1.8155	2.4351	1.0782	1.0782
S2	1.8155		1.3861	2.3302	2.3302
H3	2.4351	1.3861		2.5330	2.5330
H4	1.0782	2.3302	2.5330		1.6534
H5	1.0782	2.3302	2.5330	1.6534

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	92.938		S2	N1	H4	102.048
S2	N1	H5	102.048		H4	N1	H5	98.740

Number	Element	Mulliken
1	N	-0.392
2	S	0.104
3	H	-0.005
4	H	0.146
5	H	0.146

	x	y	z	Total
	0.958	-0.020	0.000	0.958
CHELPG
AIM
ESP

	x	y	z
x	1.753	0.691	0.000
y	0.691	2.464	0.000
z	0.000	0.000	0.955

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)