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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	-488.975368
Energy at 298.15K	-488.976002
HF Energy	-488.975368
Nuclear repulsion energy	79.101948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3460	332.43
2	A'	2101	2003	429.43
3	A'	855	815	7.93
4	A'	504	481	30.85
5	A'	423	403	337.83
6	A"	505	482	0.37

Atom	x (Å)	y (Å)
N1	-0.089	1.700
C2	0.000	0.497
S3	0.013	-1.091
H4	0.419	2.575

	N1	C2	S3	H4
N1		1.2057	2.7923	1.0121
C2	1.2057		1.5880	2.1195
S3	2.7923	1.5880		3.6881
H4	1.0121	2.1195	3.6881

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

using model chemistry: PBEPBE/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	-488.974521
Energy at 298.15K
HF Energy	-488.974521
Nuclear repulsion energy	79.148510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3768	3593	632.60
2	Σ	2158	2057	427.36
3	Σ	847	808	19.61
4	Π	511	488	0.39
4	Π	511	488	0.39
5	Π	290i	277i	220.19
5	Π	290i	277i	220.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.692
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.095
H4	0.000	0.000	-2.693

	N1	C2	S3	H4
N1		1.1940	2.7872	1.0007
C2	1.1940		1.5932	2.1947
S3	2.7872	1.5932		3.7879
H4	1.0007	2.1947	3.7879

Number	Element	Mulliken
1	N	-0.685
2	C	0.270
3	S	0.060
4	H	0.356

	x	y	z	Total
	1.048	2.706	0.000	2.902
CHELPG
AIM
ESP

	x	y	z
x	2.047	-0.088	0.000
y	-0.088	8.322	0.000
z	0.000	0.000	1.942

<r²>	61.526
(<r²>)^1/2	7.844