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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	-488.196157
Energy at 298.15K	-488.196673
HF Energy	-487.923566
Nuclear repulsion energy	77.644196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3583	545.73
2	A'	2093	1998	441.90
3	A'	788	752	19.01
4	A'	482	460	3.45
5	A'	355	339	388.31
6	A"	485	463	0.96

Atom	x (Å)	y (Å)
N1	-0.070	1.724
C2	0.000	0.529
S3	0.012	-1.119
H4	0.305	2.654

	N1	C2	S3	H4
N1		1.1969	2.8441	1.0021
C2	1.1969		1.6482	2.1459
S3	2.8441	1.6482		3.7837
H4	1.0021	2.1459	3.7837

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

using model chemistry: MP2=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	-488.195836
Energy at 298.15K
HF Energy	-487.926337
Nuclear repulsion energy	77.596158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3803	3632	721.95
2	Σ	2117	2022	419.58
3	Σ	773	738	39.48
4	Π	487	465	1.23
4	Π	487	465	1.23
5	Π	247i	236i	218.22
5	Π	247i	236i	218.22

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	1.122
H4	0.000	0.000	-2.719

	N1	C2	S3	H4
N1		1.1901	2.8441	0.9977
C2	1.1901		1.6540	2.1878
S3	2.8441	1.6540		3.8418
H4	0.9977	2.1878	3.8418