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

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

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

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCD/TZVP
Rotational Constants (cm-1) from geometry optimized at CCD/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-322.904635
Energy at 298.15K-322.913726
HF Energy-321.849630
Nuclear repulsion energy242.423152
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 CCD/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3160 2995 32.59      
2 A 3153 2989 38.57      
3 A 3147 2984 26.18      
4 A 3122 2960 12.58      
5 A 3094 2933 28.88      
6 A 3078 2918 16.64      
7 A 3072 2913 21.33      
8 A 1782 1689 177.49      
9 A 1539 1459 8.11      
10 A 1534 1455 3.67      
11 A 1522 1443 5.86      
12 A 1510 1432 1.39      
13 A 1463 1387 12.13      
14 A 1449 1374 9.28      
15 A 1419 1346 1.04      
16 A 1339 1269 13.33      
17 A 1323 1254 4.15      
18 A 1222 1158 13.03      
19 A 1153 1093 30.74      
20 A 1124 1066 27.78      
21 A 1037 983 9.02      
22 A 959 909 144.78      
23 A 896 850 1.77      
24 A 884 838 345.32      
25 A 806 764 13.82      
26 A 652 618 17.45      
27 A 467 443 4.91      
28 A 398 378 2.15      
29 A 285 270 0.97      
30 A 244 231 0.85      
31 A 172 163 0.36      
32 A 116 110 1.12      
33 A 35 33 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 23578.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 22352.6 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 CCD/TZVP
ABC
0.25724 0.06844 0.05882

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.787 1.157 0.066
C2 1.774 -0.346 -0.201
C3 0.505 -1.024 0.287
O4 -0.634 -0.533 -0.435
N5 -1.516 0.123 0.423
O6 -2.436 0.546 -0.164
H7 2.732 1.598 -0.257
H8 1.663 1.365 1.131
H9 0.982 1.657 -0.475
H10 1.889 -0.541 -1.270
H11 2.617 -0.826 0.306
H12 0.544 -2.102 0.121
H13 0.347 -0.838 1.352

Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.52662.53992.99453.47934.27361.09101.09281.09092.16252.16283.48792.7765
C21.52661.51942.42663.38124.30402.16802.17122.17121.09271.09412.16712.1655
C32.53991.51941.43532.32773.36463.48292.78602.82792.13842.12131.09091.0924
O42.99452.42661.43531.39412.11783.98713.36592.72162.65733.34702.03962.0611
N53.47933.38122.32771.39411.17094.54703.48553.06563.85964.24183.04742.2928
O64.27364.30403.36462.11781.17095.27444.37653.60794.59455.25723.99733.4585
H71.09102.16803.48293.98714.54705.27441.76721.76352.51232.49124.31433.7695
H81.09282.17122.78603.36593.48554.37651.76721.76903.07382.52793.78002.5756
H91.09092.17122.82792.72163.06563.60791.76351.76902.50653.07333.83043.1569
H102.16251.09272.13842.65733.85964.59452.51233.07382.50651.75902.48523.0560
H112.16281.09412.12133.34704.24185.25722.49122.52793.07331.75902.44042.4994
H123.48792.16711.09092.03963.04743.99734.31433.78003.83042.48522.44041.7753
H132.77652.16551.09242.06112.29283.45853.76952.57563.15693.05602.49941.7753

picture of Propyl nitrite state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.991 C1 C2 H10 110.193
C1 C2 H11 110.142 C2 C1 H7 110.740
C2 C1 H8 110.883 C2 C1 H9 110.995
C2 C3 O4 110.389 C2 C3 H12 111.183
C2 C3 H13 110.957 C3 C2 H10 108.800
C3 C2 H11 107.405 C3 O4 N5 110.705
O4 C3 H12 106.891 O4 C3 H13 108.491
O4 N5 O6 111.016 H7 C1 H8 108.039
H7 C1 H9 107.857 H8 C1 H9 108.207
H10 C2 H11 107.101 H12 C3 H13 108.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability