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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	-491.649310
Energy at 298.15K	-491.650073
HF Energy	-491.649310
Nuclear repulsion energy	79.583941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3554	166.91
2	A'	2002	1974	589.46
3	A'	866	854	0.88
4	A'	694	685	323.52
5	A'	452	446	45.26
6	A"	475	468	3.57

Atom	x (Å)	y (Å)
N1	-0.166	1.694
C2	0.000	0.495
S3	0.040	-1.079
H4	0.518	2.434

	N1	C2	S3	H4
N1		1.2102	2.7806	1.0081
C2	1.2102		1.5747	2.0071
S3	2.7806	1.5747		3.5456
H4	1.0081	2.0071	3.5456

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

using model chemistry: B97D3/cc-pVTZ

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	-491.643896
Energy at 298.15K
HF Energy	-491.643896
Nuclear repulsion energy	79.663319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3861	3807	630.39
2	Σ	2118	2088	645.95
3	Σ	851	839	19.87
4	Π	472	465	8.36
4	Π	472	465	8.36
5	Π	533i	525i	138.83
5	Π	533i	525i	138.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.681
C2	0.000	0.000	-0.497
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.672

	N1	C2	S3	H4
N1		1.1844	2.7695	0.9913
C2	1.1844		1.5851	2.1756
S3	2.7695	1.5851		3.7607
H4	0.9913	2.1756	3.7607

Number	Element	Mulliken
1	N	-0.119
2	C	0.035
3	S	-0.106
4	H	0.190

	x	y	z	Total
	1.096	1.543	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	3.279	-0.207	0.000
y	-0.207	9.303	0.000
z	0.000	0.000	3.122

<r²>	60.879
(<r²>)^1/2	7.802