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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	-453.988592
Energy at 298.15K	-453.992378
HF Energy	-453.673355
Nuclear repulsion energy	57.263771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3349	3.31
2	A'	2697	2569	35.93
3	A'	1705	1624	17.91
4	A'	1062	1011	24.96
5	A'	945	900	62.44
6	A'	692	659	60.46
7	A"	3615	3443	10.33
8	A"	1184	1128	1.18
9	A"	438	417	68.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.119	0.000
S2	0.013	-0.622	0.000
H3	-1.325	-0.779	0.000
H4	0.509	1.453	0.825
H5	0.509	1.453	-0.825

	N1	S2	H3	H4	H5
N1		1.7415	2.3223	1.0181	1.0181
S2	1.7415		1.3476	2.2871	2.2871
H3	2.3223	1.3476		3.0036	3.0036
H4	1.0181	2.2871	3.0036		1.6491
H5	1.0181	2.2871	3.0036	1.6491

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD/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	-453.986955
Energy at 298.15K	-453.990803
HF Energy	-453.672661
Nuclear repulsion energy	57.551121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3358	1.24
2	A'	2596	2472	89.10
3	A'	1689	1609	16.19
4	A'	1054	1004	54.17
5	A'	909	865	32.98
6	A'	671	639	139.73
7	A"	3633	3460	10.84
8	A"	1169	1113	1.64
9	A"	543	517	5.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.107	0.000
S2	0.085	-0.614	0.000
H3	-1.242	-0.910	0.000
H4	-0.354	1.492	0.832
H5	-0.354	1.492	-0.832

	N1	S2	H3	H4	H5
N1		1.7204	2.4138	1.0169	1.0169
S2	1.7204		1.3595	2.3067	2.3067
H3	2.4138	1.3595		2.6930	2.6930
H4	1.0169	2.3067	2.6930		1.6649
H5	1.0169	2.3067	2.6930	1.6649

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.658		S2	N1	H4	109.120
S2	N1	H5	109.120		H4	N1	H5	108.164

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.576		S2	N1	H4	112.290
S2	N1	H5	112.290		H4	N1	H5	109.899

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)