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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	-25.819864
Energy at 298.15K	-25.820295
HF Energy	-25.582507
Nuclear repulsion energy	26.091944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3793	3665	422.04
2	A'	1973	1907	576.02
3	A'	785	759	14.68
4	A'	424	410	252.79
5	A'	389	376	247.24
6	A"	413	399	21.53

Atom	x (Å)	y (Å)
N1	-0.171	1.753
C2	0.000	0.528
S3	0.062	-1.133
H4	0.213	2.691

	N1	C2	S3	H4
N1		1.2374	2.8955	1.0136
C2	1.2374		1.6618	2.1740
S3	2.8955	1.6618		3.8272
H4	1.0136	2.1740	3.8272

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

using model chemistry: MP2/CEP-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	-25.819236
Energy at 298.15K
HF Energy	-25.586084
Nuclear repulsion energy	26.139628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3883	3753	662.41
2	Σ	2016	1948	589.82
3	Σ	765	739	36.84
4	Π	403	389	14.69
4	Π	403	389	14.69
5	Π	290i	281i	224.43
5	Π	290i	281i	224.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.754
C2	0.000	0.000	-0.531
S3	0.000	0.000	1.139
H4	0.000	0.000	-2.761

	N1	C2	S3	H4
N1		1.2223	2.8927	1.0074
C2	1.2223		1.6704	2.2297
S3	2.8927	1.6704		3.9001
H4	1.0074	2.2297	3.9001