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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-26.280279
Energy at 298.15K	-26.280996
HF Energy	-26.280279
Nuclear repulsion energy	26.704842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3502	166.89
2	A'	2004	1935	673.82
3	A'	866	836	1.28
4	A'	670	647	344.22
5	A'	437	422	67.91
6	A"	470	454	2.52

Atom	x (Å)	y (Å)
N1	-0.183	1.721
C2	0.000	0.503
S3	0.046	-1.094
H4	0.543	2.437

	N1	C2	S3	H4
N1		1.2312	2.8240	1.0198
C2	1.2312		1.5979	2.0086
S3	2.8240	1.5979		3.5657
H4	1.0198	2.0086	3.5657

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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

	hartrees
Energy at 0K	-26.276274
Energy at 298.15K
HF Energy	-26.276274
Nuclear repulsion energy	26.794660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3900	3766	705.33
2	Σ	2164	2089	702.87
3	Σ	838	810	26.74
4	Π	466	450	9.82
4	Π	466	450	9.82
5	Π	354i	342i	175.79
5	Π	354i	342i	175.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.705
C2	0.000	0.000	-0.506
S3	0.000	0.000	1.105
H4	0.000	0.000	-2.708

	N1	C2	S3	H4
N1		1.1988	2.8098	1.0027
C2	1.1988		1.6111	2.2015
S3	2.8098	1.6111		3.8126
H4	1.0027	2.2015	3.8126

Number	Element	Mulliken
1	N	0.013
2	C	-0.083
3	S	-0.273
4	H	0.342

	x	y	z	Total
	1.347	1.567	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	2.403	-0.294	0.000
y	-0.294	9.296	0.000
z	0.000	0.000	2.174

<r²>	43.390
(<r²>)^1/2	6.587