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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	-489.118212
Energy at 298.15K	-489.118791
HF Energy	-489.118212
Nuclear repulsion energy	77.782794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3589	336.84
2	A'	2091	2079	398.77
3	A'	781	777	6.04
4	A'	501	498	14.42
5	A'	387	385	342.81
6	A"	507	504	0.05

Atom	x (Å)	y (Å)
N1	-0.068	1.724
C2	0.000	0.525
S3	0.003	-1.114
H4	0.424	2.608

	N1	C2	S3	H4
N1		1.2008	2.8394	1.0115
C2	1.2008		1.6396	2.1253
S3	2.8394	1.6396		3.7458
H4	1.0115	2.1253	3.7458

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

using model chemistry: BLYP/3-21G

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	-489.117598
Energy at 298.15K
HF Energy	-489.117598
Nuclear repulsion energy	77.792017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3739	3718	616.45
2	Σ	2142	2130	396.53
3	Σ	771	767	16.86
4	Π	513	510	0.03
4	Π	513	510	0.03
5	Π	258i	257i	209.33
5	Π	258i	257i	209.33

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.717
C2	0.000	0.000	-0.527
S3	0.000	0.000	1.119
H4	0.000	0.000	-2.718

	N1	C2	S3	H4
N1		1.1906	2.8361	1.0011
C2	1.1906		1.6456	2.1916
S3	2.8361	1.6456		3.8372
H4	1.0011	2.1916	3.8372

Number	Element	Mulliken
1	N	-0.662
2	C	0.084
3	S	0.236
4	H	0.341

	x	y	z	Total
	0.996	3.194	0.000	3.346
CHELPG
AIM
ESP

	x	y	z
x	1.815	-0.024	0.000
y	-0.024	8.342	0.000
z	0.000	0.000	1.706

<r²>	63.399
(<r²>)^1/2	7.962