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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	-491.522051
Energy at 298.15K	-491.522587
HF Energy	-491.522051
Nuclear repulsion energy	77.828746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3737	303.36
2	A'	2061	2061	473.34
3	A'	788	788	5.62
4	A'	500	500	355.95
5	A'	417	417	25.33
6	A"	424	424	7.54

Atom	x (Å)	y (Å)
N1	-0.160	1.720
C2	0.000	0.521
S3	0.051	-1.111
H4	0.302	2.611

	N1	C2	S3	H4
N1		1.2100	2.8388	1.0039
C2	1.2100		1.6324	2.1124
S3	2.8388	1.6324		3.7307
H4	1.0039	2.1124	3.7307

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

using model chemistry: B97D3/6-31G

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	-491.520763
Energy at 298.15K
HF Energy	-491.520763
Nuclear repulsion energy	77.882544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3888	3888	597.02
2	Σ	2123	2123	493.57
3	Σ	775	775	17.45
4	Π	421	421	6.58
4	Π	421	421	6.58
5	Π	365i	365i	231.38
5	Π	365i	365i	231.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.718
C2	0.000	0.000	-0.522
S3	0.000	0.000	1.117
H4	0.000	0.000	-2.712

	N1	C2	S3	H4
N1		1.1959	2.8346	0.9937
C2	1.1959		1.6387	2.1897
S3	2.8346	1.6387		3.8284
H4	0.9937	2.1897	3.8284

Number	Element	Mulliken
1	N	-0.514
2	C	0.049
3	S	0.106
4	H	0.359

	x	y	z	Total
	0.983	2.809	0.000	2.976
CHELPG
AIM
ESP

	x	y	z
x	2.118	-0.402	0.000
y	-0.402	8.901	0.000
z	0.000	0.000	1.971

<r²>	63.312
(<r²>)^1/2	7.957