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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	-488.220366
Energy at 298.15K	-488.220931
HF Energy	-487.920818
Nuclear repulsion energy	77.188722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3699	3621
2	A'	2012	1969
3	A'	767	751
4	A'	476	466
5	A'	422	413
6	A"	477	467

Atom	x (Å)	y (Å)
N1	-0.090	1.737
C2	0.000	0.533
S3	0.017	-1.124
H4	0.366	2.633

	N1	C2	S3	H4
N1		1.2072	2.8627	1.0060
C2	1.2072		1.6569	2.1321
S3	2.8627	1.6569		3.7735
H4	1.0060	2.1321	3.7735

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

using model chemistry: MP4=FULL/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	-488.219647
Energy at 298.15K
HF Energy	-487.925214
Nuclear repulsion energy	77.175769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3785	3705
2	Σ	2059	2016
3	Σ	753	737
4	Π	481	471
4	Π	481	471
5	Π	294i	288i
5	Π	294i	288i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.731
C2	0.000	0.000	-0.536
S3	0.000	0.000	1.129
H4	0.000	0.000	-2.730

	N1	C2	S3	H4
N1		1.1956	2.8603	0.9988
C2	1.1956		1.6647	2.1943
S3	2.8603	1.6647		3.8591
H4	0.9988	2.1943	3.8591