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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	-491.582554
Energy at 298.15K	-491.583047
HF Energy	-491.582554
Nuclear repulsion energy	78.074183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3681	410.64
2	A'	2112	2032	531.17
3	A'	797	767	10.18
4	A'	435	419	32.36
5	A'	413	398	352.39
6	A"	436	419	7.31

Atom	x (Å)	y (Å)
N1	-0.137	1.713
C2	0.000	0.521
S3	0.044	-1.110
H4	0.256	2.632

	N1	C2	S3	H4
N1		1.2001	2.8287	0.9992
C2	1.2001		1.6313	2.1261
S3	2.8287	1.6313		3.7473
H4	0.9992	2.1261	3.7473

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

using model chemistry: TPSSh/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	-491.581939
Energy at 298.15K
HF Energy	-491.581939
Nuclear repulsion energy	78.095951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3928	3779	641.56
2	Σ	2159	2077	538.26
3	Σ	786	756	21.41
4	Π	433	417	6.30
4	Π	433	417	6.30
5	Π	297i	286i	240.30
5	Π	297i	286i	240.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.712
C2	0.000	0.000	-0.523
S3	0.000	0.000	1.114
H4	0.000	0.000	-2.704

	N1	C2	S3	H4
N1		1.1897	2.8264	0.9921
C2	1.1897		1.6367	2.1819
S3	2.8264	1.6367		3.8185
H4	0.9921	2.1819	3.8185

Number	Element	Mulliken
1	N	-0.556
2	C	0.069
3	S	0.105
4	H	0.382

	x	y	z	Total
	0.868	3.147	0.000	3.265
CHELPG
AIM
ESP

	x	y	z
x	2.053	-0.374	0.000
y	-0.374	8.820	0.000
z	0.000	0.000	1.944

<r²>	63.124
(<r²>)^1/2	7.945