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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	-490.391508
Energy at 298.15K	-490.392112
HF Energy	-490.391508
Nuclear repulsion energy	80.212776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3993	3587	528.17
2	A'	2250	2022	1083.46
3	A'	888	798	31.53
4	A'	550	495	72.87
5	A'	340	306	561.14
6	A"	529	475	0.97

Atom	x (Å)	y (Å)
N1	-0.098	1.673
C2	0.000	0.506
S3	0.015	-1.078
H4	0.445	2.501

	N1	C2	S3	H4
N1		1.1714	2.7536	0.9897
C2	1.1714		1.5840	2.0437
S3	2.7536	1.5840		3.6043
H4	0.9897	2.0437	3.6043

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

using model chemistry: HF/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	-490.390936
Energy at 298.15K
HF Energy	-490.390936
Nuclear repulsion energy	80.127379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4119	3701	895.48
2	Σ	2355	2116	975.30
3	Σ	852	766	81.17
4	Π	523	470	0.00
4	Π	523	470	0.00
5	Π	209i	188i	219.81
5	Π	209i	188i	219.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.665
C2	0.000	0.000	-0.512
S3	0.000	0.000	1.086
H4	0.000	0.000	-2.648

	N1	C2	S3	H4
N1		1.1535	2.7513	0.9824
C2	1.1535		1.5979	2.1359
S3	2.7513	1.5979		3.7338
H4	0.9824	2.1359	3.7338

Number	Element	Mulliken
1	N	-0.693
2	C	0.384
3	S	-0.132
4	H	0.441

	x	y	z	Total
	1.169	2.890	0.000	3.117
CHELPG
AIM
ESP

	x	y	z
x	2.366	-0.151	0.000
y	-0.151	8.387	0.000
z	0.000	0.000	2.267

<r²>	60.650
(<r²>)^1/2	7.788