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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	-454.572817
Energy at 298.15K	-454.576624
HF Energy	-454.433148
Nuclear repulsion energy	57.559013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3563	3.36
2	A'	2621	2621	32.40
3	A'	1719	1719	19.22
4	A'	1057	1057	12.03
5	A'	911	911	68.61
6	A'	650	650	83.49
7	A"	3659	3659	13.43
8	A"	1180	1180	7.44
9	A"	488	488	73.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.110	0.000
S2	0.016	-0.619	0.000
H3	-1.322	-0.793	0.000
H4	0.479	1.462	0.825
H5	0.479	1.462	-0.825

	N1	S2	H3	H4	H5
N1		1.7294	2.3267	1.0093	1.0093
S2	1.7294		1.3492	2.2862	2.2862
H3	2.3267	1.3492		3.0018	3.0018
H4	1.0093	2.2862	3.0018		1.6501
H5	1.0093	2.2862	3.0018	1.6501

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/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	-454.571587
Energy at 298.15K	-454.575430
HF Energy	-454.432146
Nuclear repulsion energy	57.881081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3565	1.55
2	A'	2511	2511	93.72
3	A'	1699	1699	11.10
4	A'	1036	1036	46.70
5	A'	884	884	28.27
6	A'	619	619	180.04
7	A"	3670	3670	14.01
8	A"	1161	1161	9.45
9	A"	581	581	4.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.096	0.000
S2	0.081	-0.610	0.000
H3	-1.245	-0.921	0.000
H4	-0.314	1.505	0.833
H5	-0.314	1.505	-0.833

	N1	S2	H3	H4	H5
N1		1.7059	2.4144	1.0085	1.0085
S2	1.7059		1.3627	2.3071	2.3071
H3	2.4144	1.3627		2.7292	2.7292
H4	1.0085	2.3071	2.7292		1.6657
H5	1.0085	2.3071	2.7292	1.6657

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.422		S2	N1	H4	110.410
S2	N1	H5	110.410		H4	N1	H5	109.652

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.209		S2	N1	H4	113.928
S2	N1	H5	113.928		H4	N1	H5	111.339

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)