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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-283.934206
Energy at 298.15K-283.928022
Nuclear repulsion energy225.057930
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3205 3168 0.59
2 A 3181 3145 0.65
3 A 3079 3044 1.04
4 A 3046 3011 2.98
5 A 2979 2945 7.72
6 A 1593 1575 32.10
7 A 1485 1468 7.05
8 A 1459 1442 34.25
9 A 1402 1386 10.04
10 A 1390 1374 22.13
11 A 1337 1322 5.80
12 A 1267 1252 0.23
13 A 1142 1129 14.90
14 A 1047 1035 11.88
15 A 1016 1004 2.41
16 A 1014 1002 3.91
17 A 964 953 10.55
18 A 940 929 0.12
19 A 903 893 15.89
20 A 848 838 0.09
21 A 755 746 48.27
22 A 668 660 3.71
23 A 662 654 0.09
24 A 622 615 4.21
25 A 327 323 7.05
26 A 270 266 5.96
27 A 128 127 0.00

Unscaled Zero Point Vibrational Energy (zpe) 18364.1 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 18153.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
ABC
0.31042 0.11978 0.08785

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.105 0.022 0.000
H2 2.506 0.535 0.886
H3 2.468 -1.013 0.000
H4 2.506 0.535 -0.886
C5 -1.473 0.566 0.000
O6 -1.360 -0.761 0.000
N7 -0.029 -1.097 -0.000
C8 0.634 0.033 0.000
C9 -0.249 1.138 -0.000
H10 -0.004 2.194 -0.000
H11 -2.487 0.959 0.000

Atom - Atom Distances (Å)

  C1 H2 H3 H4 C5 O6 N7 C8 C9 H10 H11
C11.09941.09691.09943.61933.55252.40971.47142.60493.02774.6861
H21.09941.78411.77134.07694.17303.14282.13142.95623.13685.0883
H31.09691.78411.78414.24543.83602.49842.11163.46494.04935.3323
H41.09941.77131.78414.07694.17303.14252.13142.95603.13655.0884
C53.61934.07694.24544.07691.33212.20212.17311.35102.19321.0869
O63.55254.17303.83604.17301.33211.37242.14622.20003.25202.0564
N72.40973.14282.49843.14252.20211.37241.31012.24493.29123.2037
C81.47142.13142.11162.13142.17312.14621.31011.41362.25323.2546
C92.60492.95623.46492.95601.35102.20002.24491.41361.08492.2446
H103.02773.13684.04933.13652.19323.25203.29122.25321.08492.7729
H114.68615.08835.33235.08841.08692.05643.20373.25462.24462.7729

picture of 3-Methylisoxazole
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C8 N7 119.959 C1 C8 C9 129.076
H2 C1 H3 108.652 H2 C1 H4 107.333
H2 C1 C8 111.186 H3 C1 H4 108.651
H3 C1 C8 109.746 H4 C1 C8 111.184
C5 O6 N7 109.011 C5 C9 C8 103.610
C5 C9 H10 128.080 O6 C5 C9 110.158
O6 C5 H11 116.074 O6 N7 C8 106.256
N7 C8 C9 110.965 C8 C9 H10 128.309
C9 C5 H11 133.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.330      
2 H 0.123      
3 H 0.126      
4 H 0.123      
5 C -0.002      
6 O -0.058      
7 N -0.064      
8 C 0.066      
9 C -0.254      
10 H 0.135      
11 H 0.135      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.485 2.806 0.001 2.847
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -29.535 -1.707 -0.001
y -1.707 -36.459 -0.001
z -0.001 -0.001 -36.295
Traceless
 xyz
x 6.843 -1.707 -0.001
y -1.707 -3.544 -0.001
z -0.001 -0.001 -3.298
Polar
3z2-r2-6.597
x2-y26.925
xy-1.707
xz-0.001
yz-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 10.322 -0.249 -0.000
y -0.249 8.135 0.000
z -0.000 0.000 5.207

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000