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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	-490.854207
Energy at 298.15K	-490.854919
HF Energy	-490.388404
Nuclear repulsion energy	79.159027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3678	3678
2	A'	2040	2040
3	A'	873	873
4	A'	667	667
5	A'	439	439
6	A"	462	462

Atom	x (Å)	y (Å)
N1	-0.185	1.700
C2	0.000	0.498
S3	0.051	-1.085
H4	0.473	2.468

	N1	C2	S3	H4
N1		1.2166	2.7948	1.0117
C2	1.2166		1.5831	2.0264
S3	2.7948	1.5831		3.5776
H4	1.0117	2.0264	3.5776

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

using model chemistry: QCISD(T)=FULL/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	-490.849443
Energy at 298.15K
HF Energy	-490.387925
Nuclear repulsion energy	79.228120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3904	3904
2	Σ	2170	2170
3	Σ	850	850
4	Π	459	459
4	Π	459	459
5	Π	504i	504i
5	Π	504i	504i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.689
C2	0.000	0.000	-0.501
S3	0.000	0.000	1.095
H4	0.000	0.000	-2.687

	N1	C2	S3	H4
N1		1.1884	2.7842	0.9975
C2	1.1884		1.5958	2.1859
S3	2.7842	1.5958		3.7817
H4	0.9975	2.1859	3.7817