National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.1.a.

All results from a given calculation for CH3CH(CH3)ONO (Iso-propyl nitrite)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-321.870075
Energy at 298.15K-321.861951
Nuclear repulsion energy248.066167
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3244 2952 61.01
2 A 3240 2948 52.39
3 A 3233 2943 30.09
4 A 3227 2937 2.57
5 A 3200 2912 4.31
6 A 3172 2886 14.86
7 A 3164 2880 18.28
8 A 1983 1805 267.73
9 A 1626 1480 5.62
10 A 1612 1467 5.11
11 A 1604 1459 0.28
12 A 1600 1456 0.53
13 A 1551 1412 22.40
14 A 1541 1402 16.44
15 A 1508 1373 31.95
16 A 1488 1354 6.18
17 A 1314 1196 29.10
18 A 1292 1176 26.50
19 A 1241 1130 18.90
20 A 1115 1015 369.33
21 A 1086 989 287.61
22 A 1021 929 3.51
23 A 1010 919 0.36
24 A 940 856 0.20
25 A 705 641 5.15
26 A 526 478 0.54
27 A 476 433 3.93
28 A 356 324 0.05
29 A 302 275 0.48
30 A 244 222 0.36
31 A 231 210 0.03
32 A 172 157 0.95
33 A 78 71 0.25

Unscaled Zero Point Vibrational Energy (zpe) 24549.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 22342.5 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 HF/cc-pVTZ
ABC
0.25762 0.07437 0.06207

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.637 0.001 -1.392
C2 0.801 0.002 -0.323
H3 2.177 1.650 -0.344
H4 1.377 1.404 1.204
H5 0.501 2.128 -0.137
C6 1.240 1.383 0.129
H7 2.747 -0.890 -0.415
H8 1.434 -2.054 -0.295
H9 1.923 -1.134 1.119
C10 1.787 -1.089 0.045
O11 -0.437 -0.345 0.301
O12 -2.480 -0.125 0.160
N13 -1.490 0.126 -0.363

Atom - Atom Distances (Å)

  H1 C2 H3 H4 H5 C6 H7 H8 H9 C10 O11 O12 N13
H11.08232.48823.04262.47332.14192.49042.46263.04142.13982.03493.48422.3661
C21.08232.14742.15172.15571.51802.14202.15092.15081.51541.42913.31882.2949
H32.48822.14741.75951.75471.08352.60453.77843.15522.79453.35115.00883.9710
H43.04262.15171.75951.75791.08353.12423.76952.59762.77992.67694.27793.5082
H52.47332.15571.75471.75791.08273.77224.28783.77373.46962.68133.74812.8326
C62.14191.51801.08351.08351.08272.78083.46822.78912.53322.41374.01333.0450
H72.49042.14202.60453.12423.77222.78081.75841.75771.08303.30835.31354.3571
H82.46262.15093.77843.76954.28783.46821.75841.75641.08202.60314.38733.6478
H93.04142.15083.15522.59763.77372.78911.75771.75641.08312.61944.61793.9284
C102.13981.51542.79452.77993.46962.53321.08301.08201.08312.35874.37573.5185
O112.03491.42913.35112.67692.68132.41373.30832.60312.61942.35872.05961.3310
O123.48423.31885.00884.27793.74814.01335.31354.38734.61794.37572.05961.1472
N132.36612.29493.97103.50822.83263.04504.35713.64783.92843.51851.33101.1472

picture of Iso-propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C6 109.786 H1 C2 C10 109.799
H1 C2 O11 107.440 C2 C6 H3 110.152
C2 C6 H4 110.494 C2 C6 H5 110.856
C2 C10 H7 109.927 C2 C10 H8 110.699
C2 C10 H9 110.630 C2 O11 N13 112.446
H3 C6 H4 108.580 H3 C6 H5 108.199
H4 C6 H5 108.487 C6 C2 C10 113.253
C6 C2 O11 109.932 H7 C10 H8 108.620
H7 C10 H9 108.471 H8 C10 H9 108.430
C10 C2 O11 106.425 O11 N13 O12 112.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 H 0.098 -0.069   -0.037
2 C 0.115 0.527   0.582
3 H 0.097 0.071   0.151
4 H 0.102 0.102   0.188
5 H 0.109 0.080   0.161
6 C -0.291 -0.334   -0.635
7 H 0.091 0.082   0.115
8 H 0.112 0.086   0.119
9 H 0.103 0.050   0.095
10 C -0.280 -0.298   -0.431
11 O -0.251 -0.218   -0.215
12 O -0.187 -0.186   -0.166
13 N 0.182 0.107   0.073

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

  x y z Total
  3.009 0.435 -0.839 3.154
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -39.847 -0.407 0.309
y -0.407 -35.470 1.069
z 0.309 1.069 -36.359
Traceless
 xyz
x -3.933 -0.407 0.309
y -0.407 2.633 1.069
z 0.309 1.069 1.300
Polar
3z2-r22.600
x2-y2-4.377
xy-0.407
xz0.309
yz1.069

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

  x y z
x 9.187 -0.025 -0.177
y -0.025 6.626 -0.068
z -0.177 -0.068 6.049

<r2> (averge value of r2) Å2

<r2> 185.255
(<r2>)1/2 13.611