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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	-454.755880
Energy at 298.15K	-454.759632
HF Energy	-454.755880
Nuclear repulsion energy	57.435499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3393	6.25
2	A'	2674	2562	9.53
3	A'	1601	1533	12.64
4	A'	1026	983	8.96
5	A'	875	838	36.34
6	A'	664	636	68.81
7	A"	3643	3489	24.20
8	A"	1121	1073	0.60
9	A"	431	413	46.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.114	0.000
S2	0.014	-0.620	0.000
H3	-1.331	-0.778	0.000
H4	0.502	1.449	0.823
H5	0.502	1.449	-0.823

	N1	S2	H3	H4	H5
N1		1.7341	2.3215	1.0136	1.0136
S2	1.7341		1.3544	2.2798	2.2798
H3	2.3215	1.3544		2.9997	2.9997
H4	1.0136	2.2798	2.9997		1.6455
H5	1.0136	2.2798	2.9997	1.6455

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/aug-cc-pVDZ

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	-454.755255
Energy at 298.15K	-454.759049
HF Energy	-454.755255
Nuclear repulsion energy	57.628426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3396	2.78
2	A'	2596	2487	31.21
3	A'	1588	1521	12.78
4	A'	997	955	20.28
5	A'	877	840	18.43
6	A'	630	604	107.35
7	A"	3657	3503	24.14
8	A"	1105	1059	0.95
9	A"	511	490	2.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.106	0.000
S2	0.085	-0.613	0.000
H3	-1.247	-0.904	0.000
H4	-0.353	1.487	0.830
H5	-0.353	1.487	-0.830

	N1	S2	H3	H4	H5
N1		1.7186	2.4105	1.0125	1.0125
S2	1.7186		1.3628	2.2996	2.2996
H3	2.4105	1.3628		2.6835	2.6835
H4	1.0125	2.2996	2.6835		1.6596
H5	1.0125	2.2996	2.6835	1.6596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.698		S2	N1	H4	109.318
S2	N1	H5	109.318		H4	N1	H5	108.531

Number	Element	Mulliken
1	N	-0.341
2	S	0.250
3	H	0.077
4	H	0.007
5	H	0.007

	x	y	z	Total
	0.521	0.888	0.000	1.030
CHELPG
AIM
ESP

	x	y	z
x	4.471	0.307	0.000
y	0.307	5.676	0.000
z	0.000	0.000	4.332

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)