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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	-490.835495
Energy at 298.15K	-490.836199
HF Energy	-490.388150
Nuclear repulsion energy	79.075139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3674	3524
2	A'	2031	1949
3	A'	870	835
4	A'	672	645
5	A'	435	417
6	A"	454	436

Atom	x (Å)	y (Å)
N1	-0.194	1.701
C2	0.000	0.498
S3	0.056	-1.086
H4	0.464	2.470

	N1	C2	S3	H4
N1		1.2182	2.7977	1.0121
C2	1.2182		1.5849	2.0254
S3	2.7977	1.5849		3.5788
H4	1.0121	2.0254	3.5788

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

using model chemistry: QCISD(T)/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	-490.830444
Energy at 298.15K
HF Energy	-490.387731
Nuclear repulsion energy	79.146374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3901	3743
2	Σ	2164	2076
3	Σ	847	812
4	Π	451	432
4	Π	451	432
5	Π	520i	499i
5	Π	520i	499i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.691
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.096
H4	0.000	0.000	-2.689

	N1	C2	S3	H4
N1		1.1895	2.7872	0.9978
C2	1.1895		1.5977	2.1872
S3	2.7872	1.5977		3.7849
H4	0.9978	2.1872	3.7849