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	hartrees
Energy at 0K	-491.608888
Energy at 298.15K	-491.609595
HF Energy	-491.608888
Nuclear repulsion energy	78.771938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3557	184.21
2	A'	1970	1960	625.89
3	A'	844	839	1.25
4	A'	668	664	330.59
5	A'	436	434	46.38
6	A"	458	455	6.65

Atom	x (Å)	y (Å)
N1	-0.187	1.709
C2	0.000	0.500
S3	0.052	-1.090
H4	0.476	2.480

	N1	C2	S3	H4
N1		1.2232	2.8086	1.0166
C2	1.2232		1.5904	2.0363
S3	2.8086	1.5904		3.5946
H4	1.0166	2.0363	3.5946

Number	Element	Mulliken
1	N	-0.391
2	C	0.008
3	S	0.066
4	H	0.317

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

using model chemistry: BLYP/6-31+G**

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
	1.214	1.551	0.000	1.969
CHELPG
AIM
ESP

	x	y	z
x	3.224	-0.442	0.000
y	-0.442	10.089	0.000
z	0.000	0.000	3.168

<r²>	62.306
(<r²>)^1/2	7.893