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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	-490.840503
Energy at 298.15K	-490.841218
HF Energy	-490.386918
Nuclear repulsion energy	78.867709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3672	3506
2	A'	1996	1906
3	A'	865	826
4	A'	701	670
5	A'	435	416
6	A"	451	431

Atom	x (Å)	y (Å)
N1	-0.217	1.704
C2	0.000	0.497
S3	0.068	-1.087
H4	0.431	2.482

	N1	C2	S3	H4
N1		1.2262	2.8056	1.0125
C2	1.2262		1.5857	2.0314
S3	2.8056	1.5857		3.5879
H4	1.0125	2.0314	3.5879

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

using model chemistry: MP4/6-31G*

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	-490.834615
Energy at 298.15K
HF Energy	-490.386480
Nuclear repulsion energy	79.011997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3900	3724
2	Σ	2109	2013
3	Σ	853	814
4	Π	446	426
4	Π	446	426
5	Π	561i	536i
5	Π	561i	536i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.696
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.097
H4	0.000	0.000	-2.693

	N1	C2	S3	H4
N1		1.1968	2.7929	0.9978
C2	1.1968		1.5961	2.1946
S3	2.7929	1.5961		3.7907
H4	0.9978	2.1946	3.7907