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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	-489.270445
Energy at 298.15K	-489.271044
HF Energy	-489.270445
Nuclear repulsion energy	79.404917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3588	409.69
2	A'	2135	2061	493.65
3	A'	857	828	11.94
4	A'	512	494	7.94
5	A'	373	360	383.90
6	A"	516	498	0.12

Atom	x (Å)	y (Å)
N1	-0.082	1.692
C2	0.000	0.497
S3	0.012	-1.088
H4	0.387	2.581

	N1	C2	S3	H4
N1		1.1969	2.7810	1.0051
C2	1.1969		1.5854	2.1186
S3	2.7810	1.5854		3.6875
H4	1.0051	2.1186	3.6875

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

using model chemistry: TPSSh/3-21G*

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	-489.269938
Energy at 298.15K
HF Energy	-489.269938
Nuclear repulsion energy	79.418524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3827	3695	680.33
2	Σ	2187	2112	485.61
3	Σ	847	818	25.38
4	Π	521	503	0.16
4	Π	521	503	0.16
5	Π	232i	224i	232.40
5	Π	232i	224i	232.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.685
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.092
H4	0.000	0.000	-2.681

	N1	C2	S3	H4
N1		1.1864	2.7775	0.9959
C2	1.1864		1.5911	2.1822
S3	2.7775	1.5911		3.7734
H4	0.9959	2.1822	3.7734

Number	Element	Mulliken
1	N	-0.730
2	C	0.310
3	S	0.045
4	H	0.374

	x	y	z	Total
	1.009	2.869	0.000	3.041
CHELPG
AIM
ESP

	x	y	z
x	2.009	-0.100	0.000
y	-0.100	8.247	0.000
z	0.000	0.000	1.921

<r²>	61.244
(<r²>)^1/2	7.826