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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	-489.269843
Energy at 298.15K	-489.270286
HF Energy	-489.269843
Nuclear repulsion energy	79.537709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3636	535.27
2	A'	2180	2097	515.68
3	A'	857	824	19.40
4	A'	520	501	1.44
5	A'	233	224	327.75
6	A"	525	505	0.19

Atom	x (Å)	y (Å)
N1	-0.047	1.686
C2	0.000	0.499
S3	0.002	-1.089
H4	0.301	2.621

	N1	C2	S3	H4
N1		1.1874	2.7747	0.9984
C2	1.1874		1.5878	2.1434
S3	2.7747	1.5878		3.7220
H4	0.9984	2.1434	3.7220

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

using model chemistry: B3LYP/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	-489.269742
Energy at 298.15K
HF Energy	-489.269742
Nuclear repulsion energy	79.537464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3839	3693	689.44
2	Σ	2206	2122	504.82
3	Σ	850	818	28.35
4	Π	528	508	0.26
4	Π	528	508	0.26
5	Π	147i	141i	229.90
5	Π	147i	141i	229.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.682
C2	0.000	0.000	-0.500
S3	0.000	0.000	1.091
H4	0.000	0.000	-2.676

	N1	C2	S3	H4
N1		1.1822	2.7732	0.9936
C2	1.1822		1.5910	2.1758
S3	2.7732	1.5910		3.7668
H4	0.9936	2.1758	3.7668

Number	Element	Mulliken
1	N	-0.728
2	C	0.343
3	S	0.018
4	H	0.367

	x	y	z	Total
	0.770	3.195	0.000	3.286
CHELPG
AIM
ESP

	x	y	z
x	1.950	-0.052	0.000
y	-0.052	8.107	0.000
z	0.000	0.000	1.908

<r²>	61.134
(<r²>)^1/2	7.819