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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	-491.385276
Energy at 298.15K	-491.386016
HF Energy	-491.243876
Nuclear repulsion energy	79.363948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3516	224.90
2	A'	2056	1951	595.75
3	A'	879	835	1.97
4	A'	675	641	407.21
5	A'	452	429	58.19
6	A"	474	450	1.92

Atom	x (Å)	y (Å)
N1	-0.173	1.696
C2	0.000	0.497
S3	0.046	-1.083
H4	0.478	2.465

	N1	C2	S3	H4
N1		1.2120	2.7875	1.0079
C2	1.2120		1.5800	2.0256
S3	2.7875	1.5800		3.5739
H4	1.0079	2.0256	3.5739

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

using model chemistry: B2PLYP/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	-491.380579
Energy at 298.15K
HF Energy	-491.241181
Nuclear repulsion energy	79.426045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3931	3731	704.72
2	Σ	2173	2063	609.83
3	Σ	858	814	29.09
4	Π	469	446	5.99
4	Π	469	446	5.99
5	Π	515i	489i	181.70
5	Π	515i	489i	181.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.686
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.092
H4	0.000	0.000	-2.679

	N1	C2	S3	H4
N1		1.1861	2.7777	0.9933
C2	1.1861		1.5915	2.1794
S3	2.7777	1.5915		3.7709
H4	0.9933	2.1794	3.7709

Number	Element	Mulliken
1	N	-0.574
2	C	0.253
3	S	-0.063
4	H	0.384

	x	y	z	Total
	1.209	1.943	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	2.483	-0.287	0.000
y	-0.287	8.971	0.000
z	0.000	0.000	2.283

<r²>	61.218
(<r²>)^1/2	7.824