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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	-26.282705
Energy at 298.15K	-26.283394
HF Energy	-26.282705
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3732	246.31
2	A'	2064	2064	786.52
3	A'	877	877	3.70
4	A'	602	602	342.89
5	A'	436	436	126.32
6	A"	478	478	1.22

Atom	x (Å)	y (Å)
N1	-0.160	1.714
C2	0.000	0.502
S3	0.036	-1.091
H4	0.538	2.450

	N1	C2	S3	H4
N1		1.2216	2.8116	1.0139
C2	1.2216		1.5941	2.0199
S3	2.8116	1.5941		3.5761
H4	1.0139	2.0199	3.5761

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

using model chemistry: wB97X-D/CEP-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	-26.280456
Energy at 298.15K
HF Energy	-26.280456
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3954	3954	746.81
2	Σ	2214	2214	781.87
3	Σ	847	847	37.10
4	Π	473	473	7.43
4	Π	473	473	7.43
5	Π	259i	259i	182.19
5	Π	259i	259i	182.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.698
C2	0.000	0.000	-0.506
S3	0.000	0.000	1.101
H4	0.000	0.000	-2.699

	N1	C2	S3	H4
N1		1.1923	2.7998	1.0003
C2	1.1923		1.6075	2.1926
S3	2.7998	1.6075		3.8000
H4	1.0003	2.1926	3.8000

Number	Element	Mulliken
1	N	-0.002
2	C	-0.083
3	S	-0.282
4	H	0.366

	x	y	z	Total
	1.360	1.784	0.000	2.243
CHELPG
AIM
ESP

	x	y	z
x	2.335	-0.290	0.000
y	-0.290	9.259	0.000
z	0.000	0.000	2.151

<r²>	43.106
(<r²>)^1/2	6.566