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Release 18October 2016
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: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-321.865629
Energy at 298.15K 
HF Energy-321.865629
Nuclear repulsion energy238.446588
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' 3226 2936 47.00
2 A' 3182 2896 59.31
3 A' 3173 2888 5.93
4 A' 3156 2872 25.06
5 A' 1987 1809 261.92
6 A' 1650 1502 10.98
7 A' 1629 1483 3.17
8 A' 1611 1466 1.59
9 A' 1564 1423 22.07
10 A' 1542 1403 4.19
11 A' 1457 1326 12.38
12 A' 1269 1155 16.69
13 A' 1194 1086 133.21
14 A' 1112 1012 200.31
15 A' 1105 1005 382.90
16 A' 977 889 5.71
17 A' 778 708 3.29
18 A' 443 403 1.68
19 A' 384 349 0.11
20 A' 173 157 0.85
21 A" 3236 2945 98.81
22 A" 3211 2922 9.45
23 A" 3193 2906 2.04
24 A" 1617 1471 6.31
25 A" 1432 1303 0.28
26 A" 1383 1258 0.95
27 A" 1294 1178 1.73
28 A" 967 880 1.02
29 A" 817 743 1.17
30 A" 250 228 0.02
31 A" 213 194 0.49
32 A" 111 101 2.45
33 A" 49 44 0.02

Unscaled Zero Point Vibrational Energy (zpe) 24690.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 22471.2 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
0.75150 0.04656 0.04493

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.991 2.109 0.000
C2 -1.511 0.662 0.000
C3 0.000 0.573 0.000
O4 0.355 -0.803 0.000
N5 1.676 -0.973 0.000
O6 1.968 -2.081 0.000
H7 -3.073 2.153 0.000
H8 -1.640 2.643 0.877
H9 -1.640 2.643 -0.877
H10 -1.893 0.141 -0.871
H11 -1.893 0.141 0.871
H12 0.419 1.047 0.879
H13 0.419 1.047 -0.879

Atom - Atom Distances (Å)

  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.52492.51543.73944.79035.76561.08251.08461.08462.15432.15432.77642.7764
C21.52491.51362.37183.58174.43082.15912.16972.16971.08401.08402.15502.1550
C32.51541.51361.42012.27953.30423.45542.78262.78262.12752.12751.08291.0829
O43.73942.37181.42011.33222.05904.52574.07634.07632.58832.58832.04892.0489
N54.79033.58172.27951.33221.14685.68504.98324.98323.83853.83852.53632.5363
O65.76564.43083.30422.05901.14686.58356.00876.00874.53944.53943.60033.6003
H71.08252.15913.45544.52575.68506.58351.74991.74992.48942.48943.76643.7664
H81.08462.16972.78264.07634.98326.00871.74991.75313.06162.51422.60443.1407
H91.08462.16972.78264.07634.98326.00871.74991.75312.51423.06163.14072.6044
H102.15431.08402.12752.58833.83854.53942.48943.06162.51421.74133.03702.4826
H112.15431.08402.12752.58833.83854.53942.48942.51423.06161.74132.48263.0370
H122.77642.15501.08292.04892.53633.60033.76642.60443.14073.03702.48261.7575
H132.77642.15501.08292.04892.53633.60033.76643.14072.60442.48263.03701.7575

picture of Propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.755 C1 C2 H10 110.184
C1 C2 H11 110.184 C2 C1 H7 110.659
C2 C1 H8 111.381 C2 C1 H9 111.381
C2 C3 O4 107.852 C2 C3 H12 111.098
C2 C3 H13 111.098 C3 C2 H10 108.853
C3 C2 H11 108.853 C3 O4 N5 111.792
O4 C3 H12 109.140 O4 C3 H13 109.140
O4 N5 O6 112.102 H7 C1 H8 107.707
H7 C1 H9 107.707 H8 C1 H9 107.837
H10 C2 H11 106.872 H12 C3 H13 108.477
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 C -0.309      
2 C -0.173      
3 C 0.044      
4 O -0.234      
5 N 0.185      
6 O -0.183      
7 H 0.113      
8 H 0.092      
9 H 0.092      
10 H 0.107      
11 H 0.107      
12 H 0.080      
13 H 0.080      

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

  x y z Total
  -1.628 2.709 0.000 3.160
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -38.507 2.264 0.000
y 2.264 -40.395 0.000
z 0.000 0.000 -34.679
Traceless
 xyz
x -0.970 2.264 0.000
y 2.264 -3.803 0.000
z 0.000 0.000 4.772
Polar
3z2-r29.545
x2-y21.889
xy2.264
xz0.000
yz0.000

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

  x y z
x 7.938 -1.780 0.000
y -1.780 8.241 0.000
z 0.000 0.000 5.825

<r2> (averge value of r2) Å2

<r2> 238.295
(<r2>)1/2 15.437

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-321.865464
Energy at 298.15K 
HF Energy-321.865464
Nuclear repulsion energy242.490137
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 3238 2947 48.26
2 A 3231 2940 62.87
3 A 3216 2927 48.72
4 A 3196 2909 27.52
5 A 3182 2896 21.26
6 A 3164 2880 13.05
7 A 3158 2874 35.10
8 A 1987 1809 255.09
9 A 1647 1499 7.80
10 A 1624 1478 8.78
11 A 1613 1468 7.45
12 A 1601 1457 1.22
13 A 1553 1413 24.54
14 A 1542 1404 4.48
15 A 1502 1367 3.36
16 A 1419 1291 2.71
17 A 1385 1261 3.15
18 A 1290 1174 16.85
19 A 1254 1142 15.27
20 A 1177 1071 122.99
21 A 1105 1006 516.34
22 A 1099 1000 45.30
23 A 998 908 1.34
24 A 940 855 0.19
25 A 855 778 5.92
26 A 716 652 1.64
27 A 518 471 0.58
28 A 356 324 0.59
29 A 292 265 0.38
30 A 209 190 0.38
31 A 193 175 0.25
32 A 122 111 1.81
33 A 46 42 0.34

Unscaled Zero Point Vibrational Energy (zpe) 24714.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 22492.5 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
0.35501 0.05828 0.05323

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)
C1 -2.201 -0.898 0.177
C2 -1.729 0.466 -0.317
C3 -0.376 0.880 0.225
O4 0.594 -0.039 -0.270
N5 1.777 0.193 0.300
O6 2.525 -0.553 -0.143
H7 -3.180 -1.132 -0.223
H8 -2.274 -0.915 1.260
H9 -1.519 -1.680 -0.125
H10 -1.687 0.477 -1.400
H11 -2.439 1.232 -0.021
H12 -0.105 1.872 -0.107
H13 -0.356 0.854 1.307

Atom - Atom Distances (Å)

  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.52542.54812.95804.12654.74961.08311.08491.08142.15512.15203.48542.7836
C21.52541.51522.37743.57024.37792.16032.16582.16481.08421.08542.15862.1614
C32.54811.51521.42472.26103.25673.47982.80962.82532.12712.10721.08141.0820
O42.95802.37741.42471.33372.00283.92903.36652.67942.59753.29752.04152.0466
N54.12653.57022.26101.33371.14585.15724.30773.81453.86964.35382.55522.4499
O64.74964.37793.25672.00281.14585.73475.01304.19824.51545.27663.57823.5196
H71.08312.16033.47983.92905.15725.73471.75131.75172.49052.48554.30053.7760
H81.08492.16582.80963.36654.30775.01301.75131.75323.05942.50573.78722.6097
H91.08142.16482.82532.67943.81454.19821.75171.75322.51193.05573.82373.1348
H102.15511.08422.12712.59753.86964.51542.49053.05942.51191.74232.47443.0402
H112.15201.08542.10723.29754.35385.27662.48552.50573.05571.74232.42162.4986
H123.48542.15861.08142.04152.55523.57824.30053.78723.82372.47442.42161.7603
H132.78362.16141.08202.04662.44993.51963.77602.60973.13483.04022.49861.7603

picture of Propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 113.863 C1 C2 H10 110.198
C1 C2 H11 109.885 C2 C1 H7 110.679
C2 C1 H8 111.011 C2 C1 H9 111.153
C2 C3 O4 107.888 C2 C3 H12 111.377
C2 C3 H13 111.561 C3 C2 H10 108.695
C3 C2 H11 107.080 C3 O4 N5 110.063
O4 C3 H12 108.321 O4 C3 H13 108.688
O4 N5 O6 107.509 H7 C1 H8 107.755
H7 C1 H9 108.054 H8 C1 H9 108.056
H10 C2 H11 106.841 H12 C3 H13 108.913
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 C -0.297      
2 C -0.175      
3 C 0.020      
4 O -0.242      
5 N 0.187      
6 O -0.183      
7 H 0.105      
8 H 0.088      
9 H 0.113      
10 H 0.104      
11 H 0.098      
12 H 0.098      
13 H 0.085      

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

  x y z Total
  -2.614 1.448 0.558 3.040
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -40.360 0.794 0.216
y 0.794 -35.711 -0.779
z 0.216 -0.779 -35.916
Traceless
 xyz
x -4.547 0.794 0.216
y 0.794 2.428 -0.779
z 0.216 -0.779 2.119
Polar
3z2-r24.239
x2-y2-4.650
xy0.794
xz0.216
yz-0.779

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

  x y z
x 9.093 -0.538 -0.063
y -0.538 6.748 0.121
z -0.063 0.121 6.031

<r2> (averge value of r2) Å2

<r2> 208.854
(<r2>)1/2 14.452