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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	-454.756027
Energy at 298.15K	-454.759849
HF Energy	-454.756027
Nuclear repulsion energy	57.910765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3427	3.99
2	A'	2627	2518	32.28
3	A'	1708	1637	19.55
4	A'	1061	1017	10.65
5	A'	904	866	56.64
6	A'	646	619	101.79
7	A"	3671	3519	14.79
8	A"	1175	1126	7.71
9	A"	513	492	70.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.100	0.000
S2	0.016	-0.614	0.000
H3	-1.322	-0.790	0.000
H4	0.474	1.457	0.824
H5	0.474	1.457	-0.824

	N1	S2	H3	H4	H5
N1		1.7143	2.3160	1.0079	1.0079
S2	1.7143		1.3497	2.2756	2.2756
H3	2.3160	1.3497		2.9921	2.9921
H4	1.0079	2.2756	2.9921		1.6487
H5	1.0079	2.2756	2.9921	1.6487

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/6-311G*

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	-454.754787
Energy at 298.15K	-454.758629
HF Energy	-454.754787
Nuclear repulsion energy	58.220867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3428	1.82
2	A'	2512	2408	91.56
3	A'	1686	1616	10.28
4	A'	1026	984	42.77
5	A'	893	856	20.45
6	A'	601	576	201.20
7	A"	3682	3529	15.22
8	A"	1152	1105	10.30
9	A"	598	573	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.086	0.000
S2	0.081	-0.606	0.000
H3	-1.246	-0.917	0.000
H4	-0.304	1.502	0.833
H5	-0.304	1.502	-0.833

	N1	S2	H3	H4	H5
N1		1.6916	2.4029	1.0071	1.0071
S2	1.6916		1.3631	2.2982	2.2982
H3	2.4029	1.3631		2.7262	2.7262
H4	1.0071	2.2982	2.7262		1.6653
H5	1.0071	2.2982	2.7262	1.6653

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.491		S2	N1	H4	110.731
S2	N1	H5	110.731		H4	N1	H5	109.742

Number	Element	Mulliken
1	N	-0.871
2	S	-0.019
3	H	0.160
4	H	0.365
5	H	0.365

	x	y	z	Total
	0.550	1.007	0.000	1.148
CHELPG
AIM
ESP

	x	y	z
x	3.247	0.453	0.000
y	0.453	4.223	0.000
z	0.000	0.000	2.540

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)