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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	-490.575403
Energy at 298.15K	-490.575769
HF Energy	-490.315975
Nuclear repulsion energy	77.630773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3911	589.27
2	A'	2169	2169	675.06
3	A'	759	759	31.30
4	A'	401	401	10.72
5	A'	368	368	387.41
6	A"	397	397	14.38

Atom	x (Å)	y (Å)
N1	-0.123	1.718
C2	0.000	0.536
S3	0.045	-1.120
H4	0.144	2.678

	N1	C2	S3	H4
N1		1.1888	2.8435	0.9958
C2	1.1888		1.6567	2.1467
S3	2.8435	1.6567		3.7993
H4	0.9958	2.1467	3.7993

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

using model chemistry: MP3=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	-490.575113
Energy at 298.15K
HF Energy	-490.317334
Nuclear repulsion energy	77.578461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3944	3944	713.73
2	Σ	2194	2194	644.33
3	Σ	743	743	49.70
4	Π	392	392	13.70
4	Π	392	392	13.70
5	Π	289i	289i	242.89
5	Π	289i	289i	242.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.721
C2	0.000	0.000	-0.538
S3	0.000	0.000	1.124
H4	0.000	0.000	-2.714

	N1	C2	S3	H4
N1		1.1830	2.8450	0.9935
C2	1.1830		1.6620	2.1765
S3	2.8450	1.6620		3.8385
H4	0.9935	2.1765	3.8385