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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	-490.859320
Energy at 298.15K	-490.860044
HF Energy	-490.387213
Nuclear repulsion energy	78.950495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3676	3535
2	A'	2004	1927
3	A'	868	835
4	A'	697	670
5	A'	440	423
6	A"	458	441

Atom	x (Å)	y (Å)
N1	-0.208	1.703
C2	0.000	0.496
S3	0.063	-1.086
H4	0.442	2.480

	N1	C2	S3	H4
N1		1.2247	2.8027	1.0121
C2	1.2247		1.5839	2.0321
S3	2.8027	1.5839		3.5862
H4	1.0121	2.0321	3.5862

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

using model chemistry: MP4=FULL/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	-490.853719
Energy at 298.15K
HF Energy	-490.386704
Nuclear repulsion energy	79.091704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3903	3753
2	Σ	2115	2034
3	Σ	856	823
4	Π	454	437
4	Π	454	437
5	Π	547i	526i
5	Π	547i	526i

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.694
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.096
H4	0.000	0.000	-2.691

	N1	C2	S3	H4
N1		1.1957	2.7900	0.9975
C2	1.1957		1.5943	2.1933
S3	2.7900	1.5943		3.7875
H4	0.9975	2.1933	3.7875