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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-489.213348
Energy at 298.15K	-489.213700
HF Energy	-489.213348
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3689	740.81
2	A'	2236	2120	553.15
3	A'	853	808	36.83
4	A'	534	507	3.09
5	A'	231	219	239.94
6	A"	408	387	97.36

Atom	x (Å)	y (Å)
N1	-0.000	1.678
C2	0.000	0.500
S3	0.000	-1.089
H4	-0.000	2.670

	N1	C2	S3	H4
N1		1.1780	2.7668	0.9921
C2	1.1780		1.5888	2.1701
S3	2.7668	1.5888		3.7589
H4	0.9921	2.1701	3.7589

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

using model chemistry: wB97X-D/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3891	3688	740.96
2	Σ	2237	2120	553.08
3	Σ	853	809	36.83
4	Π	534	506	3.07
4	Π	534	506	3.07
5	Π	233	221	239.95
5	Π	233	221	239.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.678
C2	0.000	0.000	-0.500
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.670

	N1	C2	S3	H4
N1		1.1779	2.7666	0.9922
C2	1.1779		1.5887	2.1701
S3	2.7666	1.5887		3.7588
H4	0.9922	2.1701	3.7588

Number	Element	Mulliken
1	N	-0.783
2	C	0.391
3	S	-0.008
4	H	0.400

	x	y	z	Total
	0.000	3.661	0.000	3.661
CHELPG
AIM
ESP

	x	y	z
x	1.894	-0.001	0.000
y	-0.001	7.985	0.000
z	0.000	0.000	1.894

<r²>	60.987
(<r²>)^1/2	7.809