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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	-491.274915
Energy at 298.15K	-491.275409
HF Energy	-491.179945
Nuclear repulsion energy	77.778425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3835	436.60
2	A'	2082	2082	506.67
3	A'	781	781	10.02
4	A'	460	460	372.38
5	A'	415	415	40.85
6	A"	417	417	8.77

Atom	x (Å)	y (Å)
N1	-0.144	1.720
C2	0.000	0.525
S3	0.047	-1.114
H4	0.249	2.638

	N1	C2	S3	H4
N1		1.2033	2.8400	0.9989
C2	1.2033		1.6395	2.1277
S3	2.8400	1.6395		3.7574
H4	0.9989	2.1277	3.7574

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

using model chemistry: B2PLYP/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	-491.274088
Energy at 298.15K
HF Energy	-491.181136
Nuclear repulsion energy	77.787646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3928	3928	678.58
2	Σ	2128	2128	512.54
3	Σ	766	766	25.00
4	Π	413	413	8.35
4	Π	413	413	8.35
5	Π	348i	348i	238.97
5	Π	348i	348i	238.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.719
C2	0.000	0.000	-0.527
S3	0.000	0.000	1.119
H4	0.000	0.000	-2.711

	N1	C2	S3	H4
N1		1.1921	2.8381	0.9924
C2	1.1921		1.6460	2.1844
S3	2.8381	1.6460		3.8304
H4	0.9924	2.1844	3.8304

Number	Element	Mulliken
1	N	-0.531
2	C	0.065
3	S	0.087
4	H	0.380

	x	y	z	Total
	0.859	3.236	0.000	3.348
CHELPG
AIM
ESP

	x	y	z
x	2.055	-0.417	0.000
y	-0.417	9.156	0.000
z	0.000	0.000	1.935

<r²>	63.661
(<r²>)^1/2	7.979