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	hartrees
Energy at 0K	-485.935290
Energy at 298.15K	-485.935907
HF Energy	-485.935290
Nuclear repulsion energy	77.684523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3171	11.13
2	A'	2000	1851	169.43
3	A'	884	818	29.25
4	A'	871	806	211.35
5	A'	410	379	15.43
6	A"	435	402	6.87

Atom	x (Å)	y (Å)
N1	-0.388	1.709
C2	0.000	0.490
S3	0.147	-1.086
H4	0.363	2.472

	N1	C2	S3	H4
N1		1.2794	2.8466	1.0703
C2	1.2794		1.5836	2.0148
S3	2.8466	1.5836		3.5651
H4	1.0703	2.0148	3.5651

Number	Element	Mulliken
1	N	-0.295
2	C	-0.065
3	S	0.162
4	H	0.198

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

using model chemistry: BLYP/STO-3G

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
	1.237	0.190	0.000	1.251
CHELPG
AIM
ESP

	x	y	z
x	0.989	-0.413	0.000
y	-0.413	5.758	0.000
z	0.000	0.000	0.575

<r²>	61.357
(<r²>)^1/2	7.833