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

using model chemistry: QCISD/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 QCISD/TZVP
Rotational Constants (cm-1) from geometry optimized at QCISD/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-322.922448
Energy at 298.15K-322.931496
HF Energy-321.847025
Nuclear repulsion energy241.512532
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 QCISD/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 3147 3006 34.59      
2 A 3141 3001 36.33      
3 A 3135 2994 30.98      
4 A 3109 2970 13.65      
5 A 3082 2944 29.18      
6 A 3066 2929 16.05      
7 A 3062 2925 23.72      
8 A 1744 1666 212.10      
9 A 1535 1467 7.14      
10 A 1528 1460 4.96      
11 A 1517 1450 5.07      
12 A 1507 1439 1.70      
13 A 1456 1391 10.26      
14 A 1442 1377 14.32      
15 A 1414 1350 2.53      
16 A 1329 1270 7.90      
17 A 1317 1259 3.87      
18 A 1214 1160 8.01      
19 A 1142 1091 13.79      
20 A 1112 1062 33.39      
21 A 1025 980 11.57      
22 A 948 906 61.96      
23 A 892 852 2.27      
24 A 846 808 307.83      
25 A 794 758 60.90      
26 A 620 593 33.15      
27 A 459 439 8.11      
28 A 390 373 1.80      
29 A 283 270 1.28      
30 A 244 233 0.83      
31 A 173 165 0.38      
32 A 115 110 1.10      
33 A 44 42 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 23415.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 22369.0 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 QCISD/TZVP
ABC
0.25402 0.06823 0.05855

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.775 1.167 0.061
C2 1.782 -0.339 -0.195
C3 0.517 -1.029 0.290
O4 -0.626 -0.551 -0.443
N5 -1.520 0.127 0.427
O6 -2.445 0.544 -0.163
H7 2.718 1.617 -0.255
H8 1.637 1.381 1.125
H9 0.969 1.654 -0.491
H10 1.906 -0.540 -1.262
H11 2.627 -0.805 0.322
H12 0.566 -2.107 0.128
H13 0.349 -0.837 1.353

Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.52752.54072.99523.47454.27171.09171.09361.09162.16392.16413.49042.7785
C21.52751.52012.43023.39214.31842.16922.17232.17221.09341.09492.16972.1675
C32.54071.52011.43962.34613.38433.48442.78492.83012.13992.12221.09131.0933
O42.99522.43021.43961.41932.14123.98983.36332.72162.66213.35182.04182.0637
N53.47453.39212.34611.41931.17384.54373.46813.06093.87804.25213.07112.2982
O64.27174.31843.38432.14121.17385.27414.36183.60494.61725.27114.02243.4663
H71.09172.16923.48443.98984.54375.27411.76861.76502.51512.49164.31783.7713
H81.09362.17232.78493.36333.46814.36181.76861.77003.07562.53023.78182.5750
H91.09162.17222.83012.72163.06093.60491.76501.77002.50693.07503.83233.1609
H102.16391.09342.13992.66213.87804.61722.51513.07562.50691.76052.48683.0587
H112.16411.09492.12223.35184.25215.27112.49162.53023.07501.76052.44532.5011
H123.49042.16971.09132.04183.07114.02244.31783.78183.83232.48682.44531.7777
H132.77852.16751.09332.06372.29823.46633.77132.57503.16093.05872.50111.7777

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 112.960 C1 C2 H10 110.207
C1 C2 H11 110.135 C2 C1 H7 110.735
C2 C1 H8 110.862 C2 C1 H9 110.980
C2 C3 O4 110.359 C2 C3 H12 111.309
C2 C3 H13 111.018 C3 C2 H10 108.828
C3 C2 H11 107.384 C3 O4 N5 110.293
O4 C3 H12 106.744 O4 C3 H13 108.351
O4 N5 O6 110.973 H7 C1 H8 108.060
H7 C1 H9 107.888 H8 C1 H9 108.197
H10 C2 H11 107.120 H12 C3 H13 108.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability