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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	-490.831815
Energy at 298.15K	-490.832526
HF Energy	-490.389640
Nuclear repulsion energy	79.507422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3536	251.95
2	A'	2091	1986	750.34
3	A'	888	844	6.06
4	A'	621	590	445.23
5	A'	445	423	126.46
6	A"	476	453	1.11

Atom	x (Å)	y (Å)
N1	-0.162	1.693
C2	0.000	0.497
S3	0.041	-1.081
H4	0.485	2.467

	N1	C2	S3	H4
N1		1.2065	2.7814	1.0088
C2	1.2065		1.5790	2.0283
S3	2.7814	1.5790		3.5757
H4	1.0088	2.0283	3.5757

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

using model chemistry: CCSD=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	-490.828444
Energy at 298.15K
HF Energy	-490.389119
Nuclear repulsion energy	79.514520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3927	3730	743.20
2	Σ	2222	2111	714.59
3	Σ	858	815	49.09
4	Π	473	449	5.59
4	Π	473	449	5.59
5	Π	432i	411i	188.77
5	Π	432i	411i	188.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.682
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.091
H4	0.000	0.000	-2.678

	N1	C2	S3	H4
N1		1.1801	2.7733	0.9961
C2	1.1801		1.5932	2.1762
S3	2.7733	1.5932		3.7694
H4	0.9961	2.1762	3.7694