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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	-488.187437
Energy at 298.15K	-488.187954
HF Energy	-487.923510
Nuclear repulsion energy	77.642129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3580	543.43
2	A'	2092	1997	441.26
3	A'	788	752	18.79
4	A'	480	458	3.44
5	A'	358	342	390.44
6	A"	483	461	1.06

Atom	x (Å)	y (Å)
N1	-0.072	1.724
C2	0.000	0.529
S3	0.012	-1.119
H4	0.305	2.653

	N1	C2	S3	H4
N1		1.1970	2.8442	1.0022
C2	1.1970		1.6481	2.1455
S3	2.8442	1.6481		3.7831
H4	1.0022	2.1455	3.7831

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

using model chemistry: MP2/3-21G

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	-488.187107
Energy at 298.15K
HF Energy	-487.926326
Nuclear repulsion energy	77.594176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3803	3630	721.94
2	Σ	2117	2021	418.83
3	Σ	773	738	39.48
4	Π	485	463	1.32
4	Π	485	463	1.32
5	Π	249i	238i	218.28
5	Π	249i	238i	218.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.722
C2	0.000	0.000	-0.531
S3	0.000	0.000	1.123
H4	0.000	0.000	-2.719

	N1	C2	S3	H4
N1		1.1902	2.8442	0.9977
C2	1.1902		1.6540	2.1879
S3	2.8442	1.6540		3.8419
H4	0.9977	2.1879	3.8419