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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	-490.464262
Energy at 298.15K	-490.464952
HF Energy	-490.464262
Nuclear repulsion energy	80.528426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3578	459.05
2	A'	2192	1995	1154.57
3	A'	895	815	22.36
4	A'	582	529	104.02
5	A'	373	340	504.91
6	A"	547	498	0.13

Atom	x (Å)	y (Å)
N1	-0.089	1.670
C2	0.000	0.503
S3	0.006	-1.072
H4	0.523	2.447

	N1	C2	S3	H4
N1		1.1705	2.7445	0.9885
C2	1.1705		1.5758	2.0124
S3	2.7445	1.5758		3.5567
H4	0.9885	2.0124	3.5567

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

using model chemistry: HF/cc-pVTZ

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	-490.463454
Energy at 298.15K
HF Energy	-490.463454
Nuclear repulsion energy	80.430886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4081	3714	890.85
2	Σ	2314	2106	1069.35
3	Σ	856	779	75.34
4	Π	541	493	0.52
4	Π	541	493	0.52
5	Π	208i	189i	175.90
5	Π	208i	189i	175.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.659
C2	0.000	0.000	-0.510
S3	0.000	0.000	1.082
H4	0.000	0.000	-2.638

	N1	C2	S3	H4
N1		1.1490	2.7410	0.9787
C2	1.1490		1.5920	2.1277
S3	2.7410	1.5920		3.7196
H4	0.9787	2.1277	3.7196

Number	Element	Mulliken
1	N	-0.185
2	C	0.162
3	S	-0.229
4	H	0.252

	x	y	z	Total
	1.162	2.384	0.000	2.652
CHELPG
AIM
ESP

	x	y	z
x	3.128	-0.062	0.000
y	-0.062	8.785	0.000
z	0.000	0.000	3.042

<r²>	60.232
(<r²>)^1/2	7.761