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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-488.375022
Energy at 298.15K	-488.375666
HF Energy	-488.029231
Nuclear repulsion energy	79.177637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3535	451.64
2	A'	2102	1992	427.06
3	A'	867	822	13.54
4	A'	493	468	137.38
5	A'	459	436	291.32
6	A"	483	458	2.44

Atom	x (Å)	y (Å)
N1	-0.111	1.695
C2	0.000	0.497
S3	0.028	-1.091
H4	0.322	2.601

	N1	C2	S3	H4
N1		1.2036	2.7894	1.0041
C2	1.2036		1.5877	2.1289
S3	2.7894	1.5877		3.7034
H4	1.0041	2.1289	3.7034

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-488.374150
Energy at 298.15K
HF Energy	-488.032170
Nuclear repulsion energy	79.176061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3811	3613	697.92
2	Σ	2139	2028	408.06
3	Σ	855	810	34.45
4	Π	485	460	2.69
4	Π	485	460	2.69
5	Π	338i	320i	221.92
5	Π	338i	320i	221.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.692
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.095
H4	0.000	0.000	-2.689

	N1	C2	S3	H4
N1		1.1931	2.7867	0.9972
C2	1.1931		1.5936	2.1903
S3	2.7867	1.5936		3.7839
H4	0.9972	2.1903	3.7839