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	hartrees
Energy at 0K	-489.132137
Energy at 298.15K
HF Energy	-489.132137
Nuclear repulsion energy	78.665347

	hartrees
Energy at 0K	-489.132184
Energy at 298.15K	-489.132536
HF Energy	-489.132184
Nuclear repulsion energy	78.598327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3870	3695	736.47
2	Σ	2241	2139	469.22
3	Σ	807	770	25.27
4	Π	544	519	4.21
4	Π	544	519	4.21
5	Π	219	209	230.82
5	Π	219	209	230.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.699
C2	0.000	0.000	-0.523
S3	0.000	0.000	1.108
H4	0.000	0.000	-2.692

	N1	C2	S3	H4
N1		1.1763	2.8065	0.9927
C2	1.1763		1.6302	2.1690
S3	2.8065	1.6302		3.7992
H4	0.9927	2.1690	3.7992

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

using model chemistry: mPW1PW91/3-21G

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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Number	Element	Mulliken
1	N	-0.794
2	C	0.170
3	S	0.224
4	H	0.400

	x	y	z	Total
	0.000	0.000	-4.034	4.034
CHELPG
AIM
ESP

<r²>	62.555
(<r²>)^1/2	7.909