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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	-491.674868
Energy at 298.15K	-491.675612
HF Energy	-491.674868
Nuclear repulsion energy	79.208670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3546	164.80
2	A'	1973	1967	569.26
3	A'	847	844	1.08
4	A'	684	682	327.99
5	A'	448	447	43.20
6	A"	469	468	3.98

Atom	x (Å)	y (Å)
N1	-0.166	1.701
C2	0.000	0.499
S3	0.041	-1.085
H4	0.510	2.455

	N1	C2	S3	H4
N1		1.2132	2.7931	1.0126
C2	1.2132		1.5842	2.0209
S3	2.7931	1.5842		3.5701
H4	1.0126	2.0209	3.5701

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

using model chemistry: BLYP/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	-491.669681
Energy at 298.15K
HF Energy	-491.669681
Nuclear repulsion energy	79.275285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3808	3797	629.16
2	Σ	2088	2081	622.96
3	Σ	829	826	19.67
4	Π	466	464	8.69
4	Π	466	464	8.69
5	Π	529i	527i	138.46
5	Π	529i	527i	138.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.689
C2	0.000	0.000	-0.500
S3	0.000	0.000	1.094
H4	0.000	0.000	-2.684

	N1	C2	S3	H4
N1		1.1882	2.7828	0.9957
C2	1.1882		1.5947	2.1839
S3	2.7828	1.5947		3.7785
H4	0.9957	2.1839	3.7785

Number	Element	Mulliken
1	N	-0.125
2	C	0.025
3	S	-0.088
4	H	0.188

	x	y	z	Total
	1.084	1.564	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	3.288	-0.201	0.000
y	-0.201	9.421	0.000
z	0.000	0.000	3.130

<r²>	61.504
(<r²>)^1/2	7.842