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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-491.276670
Energy at 298.15K
HF Energy	-491.179955
Nuclear repulsion energy	77.781921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3835	437.42
2	A'	2083	2083	507.00
3	A'	781	781	10.08
4	A'	459	459	368.30
5	A'	416	416	44.53
6	A"	418	418	8.52

Atom	x (Å)	y (Å)
N1	-0.142	1.720
C2	0.000	0.525
S3	0.047	-1.114
H4	0.251	2.638

	N1	C2	S3	H4
N1		1.2032	2.8399	0.9988
C2	1.2032		1.6395	2.1279
S3	2.8399	1.6395		3.7574
H4	0.9988	2.1279	3.7574

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

using model chemistry: B2PLYP=FULLultrafine/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	-491.275852
Energy at 298.15K
HF Energy	-491.181136
Nuclear repulsion energy	77.790869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3928	3928	678.57
2	Σ	2128	2128	512.69
3	Σ	766	766	25.03
4	Π	414	414	8.22
4	Π	414	414	8.22
5	Π	346i	346i	239.06
5	Π	346i	346i	239.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.719
C2	0.000	0.000	-0.527
S3	0.000	0.000	1.119
H4	0.000	0.000	-2.711

	N1	C2	S3	H4
N1		1.1920	2.8379	0.9924
C2	1.1920		1.6459	2.1844
S3	2.8379	1.6459		3.8303
H4	0.9924	2.1844	3.8303