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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	-488.868694
Energy at 298.15K	-488.869017
HF Energy	-488.772977
Nuclear repulsion energy	78.052860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3621	619.29
2	A'	2159	2056	431.78
3	A'	781	744	18.47
4	A'	511	487	0.92
5	A'	173	165	292.69
6	A"	515	490	0.17

Atom	x (Å)	y (Å)
N1	-0.031	1.713
C2	0.000	0.528
S3	-0.001	-1.115
H4	0.235	2.674

	N1	C2	S3	H4
N1		1.1856	2.8278	0.9966
C2	1.1856		1.6425	2.1586
S3	2.8278	1.6425		3.7956
H4	0.9966	2.1586	3.7956

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

using model chemistry: B2PLYP=FULL/3-21G

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	-488.868662
Energy at 298.15K
HF Energy	-488.773595
Nuclear repulsion energy	78.037297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3832	3648	708.18
2	Σ	2173	2068	424.51
3	Σ	776	739	24.46
4	Π	517	493	0.21
4	Π	517	493	0.21
5	Π	115i	109i	224.63
5	Π	115i	109i	224.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.711
C2	0.000	0.000	-0.529
S3	0.000	0.000	1.116
H4	0.000	0.000	-2.706

	N1	C2	S3	H4
N1		1.1827	2.8276	0.9941
C2	1.1827		1.6448	2.1769
S3	2.8276	1.6448		3.8217
H4	0.9941	2.1769	3.8217