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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	-491.026126
Energy at 298.15K	-491.026872
HF Energy	-490.461725
Nuclear repulsion energy	79.413442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3689	3499
2	A'	2007	1904
3	A'	864	820
4	A'	652	618
5	A'	450	427
6	A"	482	457

Atom	x (Å)	y (Å)
N1	-0.164	1.698
C2	0.000	0.498
S3	0.039	-1.082
H4	0.519	2.435

	N1	C2	S3	H4
N1		1.2108	2.7872	1.0051
C2	1.2108		1.5807	2.0046
S3	2.7872	1.5807		3.5490
H4	1.0051	2.0046	3.5490

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

using model chemistry: QCISD(T)/cc-pVTZ

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	-491.021679
Energy at 298.15K
HF Energy	-490.460809
Nuclear repulsion energy	79.459747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3894	3693
2	Σ	2132	2023
3	Σ	842	799
4	Π	480	455
4	Π	480	455
5	Π	471i	447i
5	Π	471i	447i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.684
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.092
H4	0.000	0.000	-2.675

	N1	C2	S3	H4
N1		1.1823	2.7764	0.9909
C2	1.1823		1.5941	2.1732
S3	2.7764	1.5941		3.7673
H4	0.9909	2.1732	3.7673