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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	-491.440052
Energy at 298.15K	-491.440823
HF Energy	-491.440052
Nuclear repulsion energy	80.065764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3571	256.37
2	A'	2082	2001	731.00
3	A'	896	861	3.35
4	A'	638	613	321.23
5	A'	463	445	98.43
6	A"	499	479	1.87

Atom	x (Å)	y (Å)
N1	-0.139	1.683
C2	0.000	0.494
S3	0.028	-1.074
H4	0.526	2.436

	N1	C2	S3	H4
N1		1.1976	2.7625	1.0034
C2	1.1976		1.5682	2.0116
S3	2.7625	1.5682		3.5448
H4	1.0034	2.0116	3.5448

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-491.436473
Energy at 298.15K
HF Energy	-491.436473
Nuclear repulsion energy	80.095219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3925	3772	717.12
2	Σ	2192	2107	751.40
3	Σ	876	842	29.52
4	Π	495	476	6.25
4	Π	495	476	6.25
5	Π	450i	433i	147.47
5	Π	450i	433i	147.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.670
C2	0.000	0.000	-0.496
S3	0.000	0.000	1.083
H4	0.000	0.000	-2.660

	N1	C2	S3	H4
N1		1.1741	2.7534	0.9894
C2	1.1741		1.5793	2.1635
S3	2.7534	1.5793		3.7428
H4	0.9894	2.1635	3.7428

Number	Element	Mulliken
1	N	-0.152
2	C	0.082
3	S	-0.138
4	H	0.208

	x	y	z	Total
	1.122	1.724	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	3.227	-0.153	0.000
y	-0.153	9.131	0.000
z	0.000	0.000	3.100

<r²>	60.388
(<r²>)^1/2	7.771