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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	-491.088976
Energy at 298.15K	-491.089723
HF Energy	-490.462517
Nuclear repulsion energy	79.709487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3717	3561
2	A'	2040	1954
3	A'	874	837
4	A'	621	595
5	A'	454	435
6	A"	496	475

Atom	x (Å)	y (Å)
N1	-0.150	1.691
C2	0.000	0.497
S3	0.033	-1.079
H4	0.515	2.441

	N1	C2	S3	H4
N1		1.2042	2.7761	1.0019
C2	1.2042		1.5756	2.0114
S3	2.7761	1.5756		3.5524
H4	1.0019	2.0114	3.5524

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

using model chemistry: CCSD(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	-491.085618
Energy at 298.15K
HF Energy	-490.461468
Nuclear repulsion energy	79.723559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3919	3754
2	Σ	2153	2063
3	Σ	851	815
4	Π	490	469
4	Π	490	469
5	Π	419i	402i
5	Π	419i	402i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.500
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.667

	N1	C2	S3	H4
N1		1.1782	2.7671	0.9881
C2	1.1782		1.5889	2.1664
S3	2.7671	1.5889		3.7552
H4	0.9881	2.1664	3.7552