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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	-489.212761
Energy at 298.15K	-489.213426
HF Energy	-489.212761
Nuclear repulsion energy	79.244178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3639	308.27
2	A'	2093	2093	440.22
3	A'	855	855	7.10
4	A'	513	513	110.81
5	A'	453	453	274.12
6	A"	504	504	0.35

Atom	x (Å)	y (Å)
N1	-0.097	1.697
C2	0.000	0.497
S3	0.015	-1.088
H4	0.435	2.554

	N1	C2	S3	H4
N1		1.2048	2.7881	1.0088
C2	1.2048		1.5851	2.1033
S3	2.7881	1.5851		3.6670
H4	1.0088	2.1033	3.6670

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

using model chemistry: B97D3/3-21G*

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	-489.211631
Energy at 298.15K
HF Energy	-489.211631
Nuclear repulsion energy	79.285995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3798	3798	637.21
2	Σ	2158	2158	442.40
3	Σ	845	845	20.05
4	Π	509	509	0.42
4	Π	509	509	0.42
5	Π	311i	311i	224.52
5	Π	311i	311i	224.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.689
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.094
H4	0.000	0.000	-2.685

	N1	C2	S3	H4
N1		1.1912	2.7827	0.9962
C2	1.1912		1.5916	2.1874
S3	2.7827	1.5916		3.7790
H4	0.9962	2.1874	3.7790

Number	Element	Mulliken
1	N	-0.697
2	C	0.288
3	S	0.054
4	H	0.355

	x	y	z	Total
	1.099	2.576	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	2.053	-0.100	0.000
y	-0.100	8.278	0.000
z	0.000	0.000	1.936

<r²>	61.313
(<r²>)^1/2	7.830