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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	-454.516243
Energy at 298.15K	-454.520004
HF Energy	-454.409300
Nuclear repulsion energy	57.428110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3390	6.64
2	A'	2716	2583	20.79
3	A'	1664	1582	20.22
4	A'	1051	999	13.66
5	A'	881	837	58.88
6	A'	651	620	95.07
7	A"	3673	3493	30.01
8	A"	1141	1085	2.12
9	A"	449	427	60.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.113	0.000
S2	0.016	-0.622	0.000
H3	-1.317	-0.780	0.000
H4	0.475	1.471	0.828
H5	0.475	1.471	-0.828

	N1	S2	H3	H4	H5
N1		1.7351	2.3153	1.0124	1.0124
S2	1.7351		1.3424	2.2972	2.2972
H3	2.3153	1.3424		2.9943	2.9943
H4	1.0124	2.2972	2.9943		1.6561
H5	1.0124	2.2972	2.9943	1.6561

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-31+G**

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	-454.514989
Energy at 298.15K	-454.518795
HF Energy	-454.408306
Nuclear repulsion energy	57.701308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3394	2.48
2	A'	2626	2497	66.38
3	A'	1648	1567	12.93
4	A'	1030	980	38.20
5	A'	870	827	33.43
6	A'	616	586	165.87
7	A"	3686	3505	29.08
8	A"	1125	1070	3.40
9	A"	541	515	2.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.101	0.000
S2	0.081	-0.614	0.000
H3	-1.240	-0.904	0.000
H4	-0.315	1.511	0.835
H5	-0.315	1.511	-0.835

	N1	S2	H3	H4	H5
N1		1.7149	2.4009	1.0114	1.0114
S2	1.7149		1.3530	2.3171	2.3171
H3	2.4009	1.3530		2.7171	2.7171
H4	1.0114	2.3171	2.7171		1.6710
H5	1.0114	2.3171	2.7171	1.6710

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.759		S2	N1	H4	110.699
S2	N1	H5	110.699		H4	N1	H5	109.754

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.359		S2	N1	H4	113.895
S2	N1	H5	113.895		H4	N1	H5	111.404

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)