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	hartrees
Energy at 0K	-491.693534
Energy at 298.15K	-491.694260
HF Energy	-491.693534
Nuclear repulsion energy	79.713999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3563	281.70
2	A'	2065	1990	726.00
3	A'	871	839	4.62
4	A'	602	580	324.43
5	A'	454	438	105.69
6	A"	487	470	2.39

Atom	x (Å)	y (Å)
N1	-0.132	1.688
C2	0.000	0.498
S3	0.027	-1.080
H4	0.491	2.476

	N1	C2	S3	H4
N1		1.1973	2.7734	1.0038
C2	1.1973		1.5791	2.0375
S3	2.7734	1.5791		3.5865
H4	1.0038	2.0375	3.5865

Number	Element	Mulliken
1	N	-0.287
2	C	0.121
3	S	-0.098
4	H	0.264

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

using model chemistry: B3LYPultrafine/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
	1.194	1.835	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	2.835	-0.235	0.000
y	-0.235	9.396	0.000
z	0.000	0.000	2.718

<r²>	61.073
(<r²>)^1/2	7.815