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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	-26.090909
Energy at 298.15K	-26.091631
HF Energy	-25.667298
Nuclear repulsion energy	26.818498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3496	224.46
2	A'	1987	1893	630.30
3	A'	878	837	0.88
4	A'	640	610	452.46
5	A'	447	426	78.52
6	A"	470	448	10.08

Atom	x (Å)	y (Å)
N1	-0.216	1.706
C2	0.000	0.497
S3	0.067	-1.088
H4	0.437	2.481

	N1	C2	S3	H4
N1		1.2281	2.8075	1.0137
C2	1.2281		1.5857	2.0319
S3	2.8075	1.5857		3.5878
H4	1.0137	2.0319	3.5878

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

using model chemistry: MP2/CEP-121G*

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	-26.086751
Energy at 298.15K
HF Energy	-25.666765
Nuclear repulsion energy	26.892466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3878	3695	715.03
2	Σ	2105	2005	655.14
3	Σ	860	820	29.27
4	Π	467	445	15.11
4	Π	467	445	15.11
5	Π	438i	418i	173.52
5	Π	438i	418i	173.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.698
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.098
H4	0.000	0.000	-2.699

	N1	C2	S3	H4
N1		1.1997	2.7965	1.0012
C2	1.1997		1.5969	2.2009
S3	2.7965	1.5969		3.7978
H4	1.0012	2.2009	3.7978