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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	-491.289331
Energy at 298.15K	-491.289846
HF Energy	-491.289331
Nuclear repulsion energy	77.771071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3685	339.40
2	A'	2073	2045	462.46
3	A'	795	784	6.61
4	A'	466	459	325.97
5	A'	419	413	38.91
6	A"	426	421	7.77

Atom	x (Å)	y (Å)
N1	-0.150	1.721
C2	0.000	0.520
S3	0.048	-1.112
H4	0.288	2.628

	N1	C2	S3	H4
N1		1.2103	2.8402	1.0068
C2	1.2103		1.6330	2.1272
S3	2.8402	1.6330		3.7476
H4	1.0068	2.1272	3.7476

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

using model chemistry: PBEPBE/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	-491.288361
Energy at 298.15K
HF Energy	-491.288361
Nuclear repulsion energy	77.819393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3866	3813	609.07
2	Σ	2128	2098	475.91
3	Σ	786	775	16.70
4	Π	424	418	6.65
4	Π	424	418	6.65
5	Π	336i	331i	227.89
5	Π	336i	331i	227.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.719
C2	0.000	0.000	-0.521
S3	0.000	0.000	1.117
H4	0.000	0.000	-2.717

	N1	C2	S3	H4
N1		1.1982	2.8365	0.9978
C2	1.1982		1.6383	2.1960
S3	2.8365	1.6383		3.8343
H4	0.9978	2.1960	3.8343

Number	Element	Mulliken
1	N	-0.509
2	C	0.034
3	S	0.113
4	H	0.361

	x	y	z	Total
	0.929	2.913	0.000	3.058
CHELPG
AIM
ESP

	x	y	z
x	2.109	-0.381	0.000
y	-0.381	8.925	0.000
z	0.000	0.000	1.979

<r²>	63.440
(<r²>)^1/2	7.965