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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	-491.393339
Energy at 298.15K	-491.394085
HF Energy	-491.393339
Nuclear repulsion energy	79.710261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3547	243.94
2	A'	2106	2002	679.63
3	A'	896	852	3.64
4	A'	650	618	371.94
5	A'	456	434	79.88
6	A"	487	463	0.82

Atom	x (Å)	y (Å)
N1	-0.155	1.690
C2	0.000	0.496
S3	0.036	-1.079
H4	0.498	2.455

	N1	C2	S3	H4
N1		1.2040	2.7748	1.0062
C2	1.2040		1.5745	2.0220
S3	2.7748	1.5745		3.5638
H4	1.0062	2.0220	3.5638

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

using model chemistry: HSEh1PBE/6-31G*

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	-491.389354
Energy at 298.15K
HF Energy	-491.389354
Nuclear repulsion energy	79.750434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3953	3760	713.34
2	Σ	2222	2114	679.38
3	Σ	874	831	31.62
4	Π	483	459	4.11
4	Π	483	459	4.11
5	Π	477i	454i	184.82
5	Π	477i	454i	184.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.088
H4	0.000	0.000	-2.670

	N1	C2	S3	H4
N1		1.1800	2.7657	0.9921
C2	1.1800		1.5857	2.1721
S3	2.7657	1.5857		3.7578
H4	0.9921	2.1721	3.7578

Number	Element	Mulliken
1	N	-0.602
2	C	0.269
3	S	-0.058
4	H	0.391

	x	y	z	Total
	1.232	1.968	0.000	2.322
CHELPG
AIM
ESP

	x	y	z
x	2.476	-0.219	0.000
y	-0.219	8.714	0.000
z	0.000	0.000	2.298

<r²>	60.739
(<r²>)^1/2	7.794