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Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-319.421389
Energy at 298.15K 
HF Energy-319.421389
Nuclear repulsion energy228.040339
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3536 3108 0.52
2 A' 3396 2985 1.44
3 A' 3361 2954 1.42
4 A' 3333 2929 4.74
5 A' 1708 1501 3.40
6 A' 1697 1491 31.01
7 A' 1683 1479 1.80
8 A' 1664 1463 7.81
9 A' 1594 1401 0.41
10 A' 1535 1350 11.00
11 A' 1424 1251 40.63
12 A' 1255 1103 1.35
13 A' 1171 1029 13.19
14 A' 1153 1013 6.58
15 A' 1105 971 194.58
16 A' 1000 879 1.79
17 A' 640 562 0.10
18 A' 401 352 1.31
19 A' 361 317 0.28
20 A' 156 137 0.20
21 A" 3535 3107 1.36
22 A" 3504 3080 0.48
23 A" 3443 3026 3.21
24 A" 1700 1494 4.99
25 A" 1424 1252 0.04
26 A" 1359 1194 0.55
27 A" 1234 1085 0.89
28 A" 970 852 1.78
29 A" 811 713 4.66
30 A" 236 207 0.01
31 A" 198 174 0.89
32 A" 87 77 0.39
33 A" 27i 24i 0.03

Unscaled Zero Point Vibrational Energy (zpe) 25322.3 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 22255.8 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 mPW1PW91/STO-3G
ABC
0.67250 0.04338 0.04173

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.912 2.282 0.000
C2 -1.536 0.784 0.000
C3 0.000 0.580 0.000
O4 0.249 -0.879 0.000
N5 1.718 -1.038 0.000
O6 1.963 -2.278 0.000
H7 -3.003 2.401 0.000
H8 -1.510 2.784 0.890
H9 -1.510 2.784 -0.890
H10 -1.961 0.291 -0.888
H11 -1.961 0.291 0.888
H12 0.453 1.047 0.897
H13 0.453 1.047 -0.897

Atom - Atom Distances (Å)

  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.54462.55973.82974.91975.98371.09731.09771.09772.18072.18072.81522.8152
C21.54461.54982.44053.73024.64952.18232.18932.18931.10071.10072.19852.1985
C32.55971.54981.48062.36063.46693.51132.81612.81612.17192.17191.10831.1083
O43.82972.44051.48061.47752.21154.61874.16054.16052.65412.65412.13462.1346
N54.91973.73022.36061.47751.26335.84065.08215.08214.01164.01162.59862.5986
O65.98374.64953.46692.21151.26336.82196.20296.20294.77314.77313.75973.7597
H71.09732.18233.51134.61875.84066.82191.77941.77942.51442.51443.81863.8186
H81.09772.18932.81614.16055.08216.20291.77941.77993.09492.53342.62203.1731
H91.09772.18932.81614.16055.08216.20291.77941.77992.53343.09493.17312.6220
H102.18071.10072.17192.65414.01164.77312.51443.09492.53341.77583.09622.5298
H112.18071.10072.17192.65414.01164.77312.51442.53343.09491.77582.52983.0962
H122.81522.19851.10832.13462.59863.75973.81862.62203.17313.09622.52981.7944
H132.81522.19851.10832.13462.59863.75973.81863.17312.62202.52983.09621.7944

picture of Propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.624 C1 C2 H10 109.918
C1 C2 H11 109.918 C2 C1 H7 110.236
C2 C1 H8 110.770 C2 C1 H9 110.770
C2 C3 O4 107.266 C2 C3 H12 110.498
C2 C3 H13 110.498 C3 C2 H10 108.870
C3 C2 H11 108.870 C3 O4 N5 105.881
O4 C3 H12 110.248 O4 C3 H13 110.248
O4 N5 O6 107.326 H7 C1 H8 108.323
H7 C1 H9 108.323 H8 C1 H9 108.337
H10 C2 H11 107.542 H12 C3 H13 108.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.231      
2 C -0.141      
3 C -0.053      
4 O -0.117      
5 N 0.040      
6 O -0.084      
7 H 0.084      
8 H 0.080      
9 H 0.080      
10 H 0.085      
11 H 0.085      
12 H 0.087      
13 H 0.087      

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

  x y z Total
  -1.191 1.760 0.000 2.125
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -35.039 1.195 0.000
y 1.195 -35.411 0.000
z 0.000 0.000 -31.814
Traceless
 xyz
x -1.426 1.195 0.000
y 1.195 -1.985 0.000
z 0.000 0.000 3.411
Polar
3z2-r26.822
x2-y20.373
xy1.195
xz0.000
yz0.000

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

  x y z
x 4.580 -1.789 0.000
y -1.789 4.915 0.000
z 0.000 0.000 2.684

<r2> (averge value of r2) Å2

<r2> 251.640
(<r2>)1/2 15.863

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-319.421290
Energy at 298.15K 
HF Energy-319.421290
Nuclear repulsion energy231.954600
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 mPW1PW91/STO-3G
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/STO-3G
ABC
0.67250 0.04338 0.04173

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.251 -0.925 0.200
C2 -1.814 0.461 -0.322
C3 -0.423 0.896 0.212
O4 0.573 -0.062 -0.311
N5 1.844 0.251 0.336
O6 2.679 -0.566 -0.143
H7 -3.242 -1.188 -0.192
H8 -2.303 -0.931 1.297
H9 -1.538 -1.699 -0.116
H10 -1.787 0.459 -1.423
H11 -2.547 1.225 -0.017
H12 -0.177 1.922 -0.134
H13 -0.407 0.891 1.322

Atom - Atom Distances (Å)

  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.54422.58022.99684.26264.95431.09811.09841.09822.18272.18203.53872.8214
C21.54421.55192.44373.72254.61182.18562.19012.18721.10171.10222.20242.2062
C32.58021.55191.47752.36013.44723.52912.83702.84322.17392.16181.11101.1104
O42.99682.44371.47751.46012.17153.98013.40782.67872.66073.38822.12852.1300
N54.26263.72252.36011.46011.26275.31244.41783.93004.04044.51182.66422.5394
O64.95434.61183.44722.17151.26275.95385.19844.36624.75735.52583.78753.7139
H71.09812.18563.52913.98015.31245.95381.77911.78102.51892.51774.36763.8284
H81.09842.19012.83703.40784.41785.19841.77911.78053.09762.53713.83552.6299
H91.09822.18722.84322.67873.93004.36621.78101.78052.53523.09533.86873.1712
H102.18271.10172.17392.66074.04044.75732.51893.09762.53521.77252.52913.1031
H112.18201.10222.16183.38824.51185.52582.51772.53713.09531.77252.47352.5468
H123.53872.20241.11102.12852.66423.78754.36763.83553.86872.52912.47351.7994
H132.82142.20621.11042.13002.53943.71393.82842.62993.17123.10312.54681.7994

picture of Propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.892 C1 C2 H10 110.032
C1 C2 H11 109.951 C2 C1 H7 110.474
C2 C1 H8 110.814 C2 C1 H9 110.601
C2 C3 O4 107.513 C2 C3 H12 110.503
C2 C3 H13 110.830 C3 C2 H10 108.824
C3 C2 H11 107.875 C3 O4 N5 106.912
O4 C3 H12 109.820 O4 C3 H13 109.977
O4 N5 O6 105.553 H7 C1 H8 108.186
H7 C1 H9 108.373 H8 C1 H9 108.306
H10 C2 H11 107.076 H12 C3 H13 108.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.232      
2 C -0.140      
3 C -0.053      
4 O -0.117      
5 N 0.039      
6 O -0.085      
7 H 0.081      
8 H 0.078      
9 H 0.086      
10 H 0.085      
11 H 0.083      
12 H 0.088      
13 H 0.088      

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

  x y z Total
  -1.889 0.807 0.212 2.065
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -35.842 0.013 -0.233
y 0.013 -32.858 -0.776
z -0.233 -0.776 -32.627
Traceless
 xyz
x -3.100 0.013 -0.233
y 0.013 1.377 -0.776
z -0.233 -0.776 1.723
Polar
3z2-r23.446
x2-y2-2.984
xy0.013
xz-0.233
yz-0.776

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

  x y z
x 4.580 -1.789 0.000
y -1.789 4.915 0.000
z 0.000 0.000 2.684

<r2> (averge value of r2) Å2

<r2> 221.242
(<r2>)1/2 14.874