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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	-491.680893
Energy at 298.15K	-491.681667
HF Energy	-491.680893
Nuclear repulsion energy	80.106755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3570	253.11
2	A'	2081	1996	737.86
3	A'	895	858	3.30
4	A'	640	614	325.57
5	A'	464	445	96.52
6	A"	499	479	1.77

Atom	x (Å)	y (Å)
N1	-0.137	1.683
C2	0.000	0.494
S3	0.027	-1.074
H4	0.526	2.434

	N1	C2	S3	H4
N1		1.1967	2.7612	1.0023
C2	1.1967		1.5677	2.0101
S3	2.7612	1.5677		3.5428
H4	1.0023	2.0101	3.5428

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

using model chemistry: mPW1PW91/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	-491.677323
Energy at 298.15K
HF Energy	-491.677323
Nuclear repulsion energy	80.134410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3932	3771	713.10
2	Σ	2192	2102	760.36
3	Σ	875	839	29.89
4	Π	495	475	6.13
4	Π	495	475	6.13
5	Π	451i	433i	147.80
5	Π	451i	433i	147.80

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	-2.658

	N1	C2	S3	H4
N1		1.1732	2.7521	0.9882
C2	1.1732		1.5789	2.1614
S3	2.7521	1.5789		3.7404
H4	0.9882	2.1614	3.7404

Number	Element	Mulliken
1	N	-0.145
2	C	0.088
3	S	-0.141
4	H	0.198

	x	y	z	Total
	1.121	1.718	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	3.222	-0.150	0.000
y	-0.150	9.126	0.000
z	0.000	0.000	3.094

<r²>	60.317
(<r²>)^1/2	7.766