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	hartrees
Energy at 0K	-491.416292
Energy at 298.15K	-491.417040
HF Energy	-491.416292
Nuclear repulsion energy	79.539056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3550	184.77
2	A'	2003	1979	587.80
3	A'	870	859	0.97
4	A'	671	663	308.87
5	A'	452	446	51.89
6	A"	476	470	4.52

Atom	x (Å)	y (Å)
N1	-0.160	1.695
C2	0.000	0.493
S3	0.038	-1.079
H4	0.517	2.448

	N1	C2	S3	H4
N1		1.2126	2.7816	1.0124
C2	1.2126		1.5730	2.0218
S3	2.7816	1.5730		3.5595
H4	1.0124	2.0218	3.5595

Number	Element	Mulliken
1	N	-0.168
2	C	0.100
3	S	-0.151
4	H	0.220

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

using model chemistry: PBEPBE/Def2TZVPP

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
	1.103	1.464	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	3.532	-0.220	0.000
y	-0.220	9.529	0.000
z	0.000	0.000	3.412

<r²>	61.037
(<r²>)^1/2	7.813