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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	-491.090155
Energy at 298.15K	-491.090903
HF Energy	-490.462390
Nuclear repulsion energy	79.657509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3714	3554
2	A'	2031	1944
3	A'	870	833
4	A'	627	600
5	A'	455	435
6	A"	494	473

Atom	x (Å)	y (Å)
N1	-0.151	1.693
C2	0.000	0.497
S3	0.034	-1.079
H4	0.516	2.440

	N1	C2	S3	H4
N1		1.2054	2.7781	1.0021
C2	1.2054		1.5764	2.0105
S3	2.7781	1.5764		3.5520
H4	1.0021	2.0105	3.5520

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

using model chemistry: QCISD(T)=FULL/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	-491.086657
Energy at 298.15K
HF Energy	-490.461359
Nuclear repulsion energy	79.684549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3913	3744
2	Σ	2147	2054
3	Σ	848	811
4	Π	489	468
4	Π	489	468
5	Π	418i	400i
5	Π	418i	400i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.679
C2	0.000	0.000	-0.500
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.668

	N1	C2	S3	H4
N1		1.1790	2.7685	0.9886
C2	1.1790		1.5895	2.1676
S3	2.7685	1.5895		3.7571
H4	0.9886	2.1676	3.7571