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	hartrees
Energy at 0K	-491.490362
Energy at 298.15K	-491.491127
HF Energy	-491.314364
Nuclear repulsion energy	79.857833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3702	256.12
2	A'	2025	2025	725.42
3	A'	881	881	2.25
4	A'	649	649	355.36
5	A'	463	463	77.61
6	A"	491	491	5.20

Atom	x (Å)	y (Å)
N1	-0.157	1.687
C2	0.000	0.493
S3	0.038	-1.076
H4	0.491	2.454

	N1	C2	S3	H4
N1		1.2045	2.7700	1.0040
C2	1.2045		1.5694	2.0214
S3	2.7700	1.5694		3.5587
H4	1.0040	2.0214	3.5587

Number	Element	Mulliken
1	N	-0.770
2	C	0.561
3	S	-0.023
4	H	0.232

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

using model chemistry: B2PLYP/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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	x	y	z	Total
	1.068	1.572	0.000	1.900
CHELPG
AIM
ESP

	x	y	z
x	4.189	-0.283	0.000
y	-0.283	10.076	0.000
z	0.000	0.000	4.154

<r²>	60.930
(<r²>)^1/2	7.806