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	hartrees
Energy at 0K	-491.660864
Energy at 298.15K	-491.661578
HF Energy	-491.660864
Nuclear repulsion energy	79.057114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3565	195.66
2	A'	1985	1980	588.65
3	A'	842	840	1.43
4	A'	644	642	331.05
5	A'	443	442	52.06
6	A"	466	465	5.08

Atom	x (Å)	y (Å)
N1	-0.162	1.702
C2	0.000	0.501
S3	0.041	-1.088
H4	0.484	2.483

	N1	C2	S3	H4
N1		1.2122	2.7973	1.0126
C2	1.2122		1.5892	2.0398
S3	2.7973	1.5892		3.5976
H4	1.0126	2.0398	3.5976

Number	Element	Mulliken
1	N	-0.268
2	C	0.086
3	S	-0.071
4	H	0.252

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

using model chemistry: BLYP/TZVP

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
	1.180	1.641	0.000	2.021
CHELPG
AIM
ESP

	x	y	z
x	2.922	-0.301	0.000
y	-0.301	9.610	0.000
z	0.000	0.000	2.778

<r²>	61.848
(<r²>)^1/2	7.864