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	hartrees
Energy at 0K	-491.674705
Energy at 298.15K	-491.675447
HF Energy	-491.674705
Nuclear repulsion energy	79.334464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3544	181.78
2	A'	1968	1957	639.87
3	A'	852	847	0.92
4	A'	677	673	324.43
5	A'	449	446	47.05
6	A"	470	468	5.86

Atom	x (Å)	y (Å)
N1	-0.165	1.698
C2	0.000	0.496
S3	0.041	-1.083
H4	0.504	2.458

	N1	C2	S3	H4
N1		1.2135	2.7884	1.0129
C2	1.2135		1.5791	2.0262
S3	2.7884	1.5791		3.5713
H4	1.0129	2.0262	3.5713

Number	Element	Mulliken
1	N	-0.714
2	C	0.502
3	S	-0.027
4	H	0.239

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

	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

	x	y	z	Total
	1.065	1.407	0.000	1.764
CHELPG
AIM
ESP

	x	y	z
x	4.320	-0.265	0.000
y	-0.265	10.184	0.000
z	0.000	0.000	4.294

<r²>	61.573
(<r²>)^1/2	7.847