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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	-491.633518
Energy at 298.15K	-491.634262
HF Energy	-491.633518
Nuclear repulsion energy	79.424594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3529	206.75
2	A'	2067	1985	644.68
3	A'	876	842	2.43
4	A'	669	643	378.76
5	A'	454	436	64.59
6	A"	482	463	0.66

Atom	x (Å)	y (Å)
N1	-0.154	1.696
C2	0.000	0.498
S3	0.035	-1.082
H4	0.514	2.452

	N1	C2	S3	H4
N1		1.2080	2.7853	1.0090
C2	1.2080		1.5811	2.0202
S3	2.7853	1.5811		3.5666
H4	1.0090	2.0202	3.5666

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

using model chemistry: B3LYP/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	-491.629059
Energy at 298.15K
HF Energy	-491.629059
Nuclear repulsion energy	79.462318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3920	3764	689.15
2	Σ	2190	2103	653.92
3	Σ	852	818	30.25
4	Π	478	459	4.10
4	Π	478	459	4.10
5	Π	494i	474i	180.14
5	Π	494i	474i	180.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.684
C2	0.000	0.000	-0.501
S3	0.000	0.000	1.092
H4	0.000	0.000	-2.677

	N1	C2	S3	H4
N1		1.1829	2.7760	0.9933
C2	1.1829		1.5931	2.1762
S3	2.7760	1.5931		3.7693
H4	0.9933	2.1762	3.7693

Number	Element	Mulliken
1	N	-0.576
2	C	0.278
3	S	-0.074
4	H	0.372

	x	y	z	Total
	1.234	1.906	0.000	2.271
CHELPG
AIM
ESP

	x	y	z
x	2.490	-0.187	0.000
y	-0.187	8.760	0.000
z	0.000	0.000	2.298

<r²>	61.099
(<r²>)^1/2	7.817