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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	-490.820771
Energy at 298.15K	-490.821507
HF Energy	-490.388524
Nuclear repulsion energy	79.473941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3517	287.77
2	A'	2080	1960	593.05
3	A'	906	854	2.47
4	A'	645	608	451.91
5	A'	457	430	69.75
6	A"	474	447	5.19

Atom	x (Å)	y (Å)
N1	-0.194	1.691
C2	0.000	0.491
S3	0.059	-1.080
H4	0.409	2.499

	N1	C2	S3	H4
N1		1.2149	2.7824	1.0085
C2	1.2149		1.5727	2.0488
S3	2.7824	1.5727		3.5962
H4	1.0085	2.0488	3.5962

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

using model chemistry: MP2=FULL/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	-490.816768
Energy at 298.15K
HF Energy	-490.387437
Nuclear repulsion energy	79.535704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3922	3695	735.60
2	Σ	2169	2044	580.19
3	Σ	888	836	32.39
4	Π	468	441	9.54
4	Π	468	441	9.54
5	Π	508i	479i	182.75
5	Π	508i	479i	182.75

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.685
C2	0.000	0.000	-0.493
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.681

	N1	C2	S3	H4
N1		1.1915	2.7740	0.9962
C2	1.1915		1.5825	2.1877
S3	2.7740	1.5825		3.7702
H4	0.9962	2.1877	3.7702