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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	-490.558339
Energy at 298.15K	-490.558683
HF Energy	-490.316184
Nuclear repulsion energy	77.577624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3677	611.47
2	A'	2161	2027	625.52
3	A'	746	700	31.81
4	A'	406	381	5.02
5	A'	342	321	374.99
6	A"	403	378	12.25

Atom	x (Å)	y (Å)
N1	-0.113	1.720
C2	0.000	0.538
S3	0.041	-1.122
H4	0.137	2.682

	N1	C2	S3	H4
N1		1.1877	2.8456	0.9947
C2	1.1877		1.6596	2.1493
S3	2.8456	1.6596		3.8053
H4	0.9947	2.1493	3.8053

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

using model chemistry: CISD/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	-490.558126
Energy at 298.15K
HF Energy	-490.317387
Nuclear repulsion energy	77.540929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3950	3705	721.22
2	Σ	2185	2049	602.26
3	Σ	733	687	46.84
4	Π	398	373	10.82
4	Π	398	373	10.82
5	Π	264i	248i	248.32
5	Π	264i	248i	248.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.722
C2	0.000	0.000	-0.539
S3	0.000	0.000	1.125
H4	0.000	0.000	-2.714

	N1	C2	S3	H4
N1		1.1825	2.8466	0.9927
C2	1.1825		1.6641	2.1752
S3	2.8466	1.6641		3.8392
H4	0.9927	2.1752	3.8392