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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	-490.584081
Energy at 298.15K	-490.584631
HF Energy	-490.311153
Nuclear repulsion energy	77.363526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3604	413.87
2	A'	2027	1926	527.12
3	A'	795	755	8.39
4	A'	581	552	483.02
5	A'	401	381	12.62
6	A"	394	374	25.25

Atom	x (Å)	y (Å)
N1	-0.213	1.723
C2	0.000	0.526
S3	0.082	-1.116
H4	0.179	2.648

	N1	C2	S3	H4
N1		1.2158	2.8547	1.0043
C2	1.2158		1.6444	2.1293
S3	2.8547	1.6444		3.7654
H4	1.0043	2.1293	3.7654

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	-490.582238
Energy at 298.15K
HF Energy	-490.314686
Nuclear repulsion energy	77.337416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3882	3689	690.92
2	Σ	2074	1971	519.09
3	Σ	767	728	41.30
4	Π	380	361	18.70
4	Π	380	361	18.70
5	Π	477i	453i	226.22
5	Π	477i	453i	226.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.730
C2	0.000	0.000	-0.529
S3	0.000	0.000	1.125
H4	0.000	0.000	-2.727

	N1	C2	S3	H4
N1		1.2010	2.8548	0.9977
C2	1.2010		1.6539	2.1987
S3	2.8548	1.6539		3.8526
H4	0.9977	2.1987	3.8526