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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	-491.616782
Energy at 298.15K	-491.617551
HF Energy	-491.616782
Nuclear repulsion energy	79.985493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3556	242.03
2	A'	2066	1987	709.77
3	A'	888	854	2.73
4	A'	644	619	327.20
5	A'	462	444	84.88
6	A"	494	476	2.15

Atom	x (Å)	y (Å)
N1	-0.143	1.685
C2	0.000	0.494
S3	0.030	-1.075
H4	0.519	2.439

	N1	C2	S3	H4
N1		1.1991	2.7653	1.0039
C2	1.1991		1.5697	2.0132
S3	2.7653	1.5697		3.5483
H4	1.0039	2.0132	3.5483

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

using model chemistry: B3PW91/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	-491.612992
Energy at 298.15K
HF Energy	-491.612992
Nuclear repulsion energy	80.018315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3911	3761	699.54
2	Σ	2175	2092	738.32
3	Σ	869	836	27.77
4	Π	491	472	6.49
4	Π	491	472	6.49
5	Π	464i	446i	146.57
5	Π	464i	446i	146.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.672
C2	0.000	0.000	-0.496
S3	0.000	0.000	1.084
H4	0.000	0.000	-2.662

	N1	C2	S3	H4
N1		1.1757	2.7562	0.9896
C2	1.1757		1.5806	2.1653
S3	2.7562	1.5806		3.7459
H4	0.9896	2.1653	3.7459

Number	Element	Mulliken
1	N	-0.149
2	C	0.084
3	S	-0.135
4	H	0.200

	x	y	z	Total
	1.112	1.701	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	3.231	-0.167	0.000
y	-0.167	9.177	0.000
z	0.000	0.000	3.100

<r²>	60.457
(<r²>)^1/2	7.775