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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	-491.708871
Energy at 298.15K	-491.709638
HF Energy	-491.708871
Nuclear repulsion energy	79.853514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3552	233.37
2	A'	2048	1980	702.59
3	A'	877	848	2.30
4	A'	652	630	340.84
5	A'	461	446	77.04
6	A"	492	475	2.04

Atom	x (Å)	y (Å)
N1	-0.141	1.688
C2	0.000	0.496
S3	0.029	-1.077
H4	0.522	2.442

	N1	C2	S3	H4
N1		1.1996	2.7699	1.0044
C2	1.1996		1.5737	2.0143
S3	2.7699	1.5737		3.5533
H4	1.0044	2.0143	3.5533

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

using model chemistry: B3LYPultrafine/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	-491.704966
Energy at 298.15K
HF Energy	-491.704966
Nuclear repulsion energy	79.880961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3893	3764	701.86
2	Σ	2159	2088	732.36
3	Σ	856	827	28.45
4	Π	488	472	6.35
4	Π	488	472	6.35
5	Π	471i	455i	147.51
5	Π	471i	455i	147.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.675
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.086
H4	0.000	0.000	-2.664

	N1	C2	S3	H4
N1		1.1759	2.7610	0.9897
C2	1.1759		1.5851	2.1656
S3	2.7610	1.5851		3.7508
H4	0.9897	2.1656	3.7508

Number	Element	Mulliken
1	N	-0.139
2	C	0.054
3	S	-0.118
4	H	0.203

	x	y	z	Total
	1.115	1.692	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	3.227	-0.154	0.000
y	-0.154	9.213	0.000
z	0.000	0.000	3.093

<r²>	60.741
(<r²>)^1/2	7.794