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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	-490.926886
Energy at 298.15K	-490.927627
HF Energy	-490.463870
Nuclear repulsion energy	80.313956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3558	354.77
2	A'	2132	1975	964.09
3	A'	905	838	11.08
4	A'	586	543	234.61
5	A'	441	408	319.01
6	A"	521	483	0.61

Atom	x (Å)	y (Å)
N1	-0.120	1.677
C2	0.000	0.497
S3	0.020	-1.073
H4	0.518	2.440

	N1	C2	S3	H4
N1		1.1865	2.7534	0.9945
C2	1.1865		1.5696	2.0111
S3	2.7534	1.5696		3.5478
H4	0.9945	2.0111	3.5478

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

using model chemistry: CID/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	-490.924900
Energy at 298.15K
HF Energy	-490.462949
Nuclear repulsion energy	80.265340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4004	3710	809.54
2	Σ	2249	2084	919.36
3	Σ	873	809	56.50
4	Π	516	478	4.06
4	Π	516	478	4.06
5	Π	342i	317i	155.83
5	Π	342i	317i	155.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.665
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.082
H4	0.000	0.000	-2.648

	N1	C2	S3	H4
N1		1.1632	2.7473	0.9834
C2	1.1632		1.5841	2.1466
S3	2.7473	1.5841		3.7307
H4	0.9834	2.1466	3.7307