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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	-490.806493
Energy at 298.15K	-490.807198
HF Energy	-490.390062
Nuclear repulsion energy	79.721086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3537	285.34
2	A'	2124	1994	842.18
3	A'	907	851	7.32
4	A'	606	569	445.11
5	A'	444	417	150.68
6	A"	476	447	1.16

Atom	x (Å)	y (Å)
N1	-0.161	1.688
C2	0.000	0.496
S3	0.041	-1.079
H4	0.473	2.468

	N1	C2	S3	H4
N1		1.2026	2.7736	1.0060
C2	1.2026		1.5750	2.0283
S3	2.7736	1.5750		3.5730
H4	1.0060	2.0283	3.5730

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

using model chemistry: MP3/6-31G*

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	-490.803421
Energy at 298.15K
HF Energy	-490.389478
Nuclear repulsion energy	79.709559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3967	3723	774.87
2	Σ	2254	2115	795.56
3	Σ	874	820	53.34
4	Π	471	442	6.26
4	Π	471	442	6.26
5	Π	428i	402i	192.41
5	Π	428i	402i	192.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.501
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.671

	N1	C2	S3	H4
N1		1.1773	2.7665	0.9937
C2	1.1773		1.5892	2.1710
S3	2.7665	1.5892		3.7602
H4	0.9937	2.1710	3.7602