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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	-490.988215
Energy at 298.15K	-490.988949
HF Energy	-490.463225
Nuclear repulsion energy	79.935372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3506	294.90
2	A'	2081	1943	874.47
3	A'	891	832	7.33
4	A'	592	553	319.14
5	A'	447	418	229.40
6	A"	503	470	1.55

Atom	x (Å)	y (Å)
N1	-0.138	1.686
C2	0.000	0.497
S3	0.028	-1.077
H4	0.520	2.440

	N1	C2	S3	H4
N1		1.1962	2.7671	1.0006
C2	1.1962		1.5742	2.0110
S3	2.7671	1.5742		3.5509
H4	1.0006	2.0110	3.5509

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

using model chemistry: CCD/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	-490.985602
Energy at 298.15K
HF Energy	-490.462255
Nuclear repulsion energy	79.897165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3935	3674	763.76
2	Σ	2201	2055	842.17
3	Σ	859	802	51.58
4	Π	499	466	6.02
4	Π	499	466	6.02
5	Π	384i	358i	147.91
5	Π	384i	358i	147.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.673
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.087
H4	0.000	0.000	-2.662

	N1	C2	S3	H4
N1		1.1712	2.7602	0.9881
C2	1.1712		1.5890	2.1593
S3	2.7602	1.5890		3.7483
H4	0.9881	2.1593	3.7483