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	hartrees
Energy at 0K	-489.068890
Energy at 298.15K
HF Energy	-489.068890
Nuclear repulsion energy	78.514633

	hartrees
Energy at 0K	-489.068906
Energy at 298.15K	-489.069121
HF Energy	-489.068906
Nuclear repulsion energy	78.484920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3853	3703	719.73
2	Σ	2224	2138	456.13
3	Σ	803	772	23.59
4	Π	539	518	2.61
4	Π	539	518	2.61
5	Π	175	169	229.60
5	Π	175	169	229.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.702
C2	0.000	0.000	-0.523
S3	0.000	0.000	1.109
H4	0.000	0.000	-2.696

	N1	C2	S3	H4
N1		1.1788	2.8107	0.9941
C2	1.1788		1.6318	2.1729
S3	2.8107	1.6318		3.8048
H4	0.9941	2.1729	3.8048

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

using model chemistry: B3PW91/3-21G

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	-0.782
2	C	0.162
3	S	0.224
4	H	0.397

	x	y	z	Total
	0.000	0.000	-4.001	4.001
CHELPG
AIM
ESP

<r²>	62.668
(<r²>)^1/2	7.916