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Computational Chemistry Comparison and Benchmark DataBase
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: B3PW91/TZVP

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 B3PW91/TZVP
Rotational Constants (cm-1) from geometry optimized at B3PW91/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-323.631929
Energy at 298.15K 
HF Energy-323.631929
Nuclear repulsion energy240.947744
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A 3124 3013 25.88
2 A 3115 3004 36.58
3 A 3101 2990 20.70
4 A 3079 2969 12.42
5 A 3046 2937 35.08
6 A 3043 2934 20.94
7 A 3040 2931 9.31
8 A 1773 1709 279.52
9 A 1505 1451 9.13
10 A 1498 1445 9.60
11 A 1486 1433 4.19
12 A 1476 1423 3.01
13 A 1418 1368 8.12
14 A 1399 1349 9.70
15 A 1381 1332 1.73
16 A 1307 1261 2.82
17 A 1290 1244 9.99
18 A 1186 1144 9.00
19 A 1119 1079 6.07
20 A 1089 1050 21.08
21 A 1012 976 8.96
22 A 933 900 70.21
23 A 880 848 5.15
24 A 829 800 349.86
25 A 778 750 72.76
26 A 611 589 51.36
27 A 452 436 10.71
28 A 376 363 2.15
29 A 280 270 1.34
30 A 240 232 0.71
31 A 184 177 0.53
32 A 114 110 1.13
33 A 52 50 0.05

Unscaled Zero Point Vibrational Energy (zpe) 23108.1 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 22283.2 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 B3PW91/TZVP
ABC
0.26589 0.06547 0.05706

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.211 -0.912 0.180
C2 -1.759 0.458 -0.314
C3 -0.408 0.886 0.224
O4 0.581 -0.031 -0.289
N5 1.803 0.200 0.311
O6 2.589 -0.551 -0.141
H7 -3.196 -1.163 -0.218
H8 -2.277 -0.935 1.271
H9 -1.513 -1.691 -0.132
H10 -1.725 0.477 -1.407
H11 -2.481 1.223 -0.009
H12 -0.148 1.895 -0.106
H13 -0.385 0.854 1.317

Atom - Atom Distances (Å)

  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C11.52532.54672.96514.16724.82411.09181.09351.09082.16432.16023.49502.7829
C21.52531.51542.39063.62534.46682.16852.17272.17101.09381.09472.16792.1683
C32.54671.51541.44292.31653.34383.48792.81152.82682.13572.11301.09281.0934
O42.96512.39061.44291.38062.07953.94383.37942.67762.61273.32052.06752.0722
N54.16723.62532.31651.38061.17765.20854.34243.84363.93374.41592.61812.4952
O64.82414.46683.34382.07951.17765.81785.08134.25814.61215.37293.67153.5977
H71.09182.16853.48793.94385.20855.81781.76511.76562.50312.49894.31843.7847
H81.09352.17272.81153.37944.34245.08131.76511.76723.07732.51713.79922.6038
H91.09082.17102.82682.67763.84364.25811.76561.76722.52443.07263.83733.1382
H102.16431.09382.13572.61273.93374.61212.50313.07732.52441.75482.48743.0586
H112.16021.09472.11303.32054.41595.37292.49892.51713.07261.75482.42922.5075
H123.49502.16791.09282.06752.61813.67154.31843.79923.83732.48742.42921.7788
H132.78292.16831.09342.07222.49523.59773.78472.60383.13823.05862.50751.7788

picture of Propyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 113.763 C1 C2 H10 110.372
C1 C2 H11 109.997 C2 C1 H7 110.819
C2 C1 H8 111.058 C2 C1 H9 111.085
C2 C3 O4 107.792 C2 C3 H12 111.410
C2 C3 H13 111.405 C3 C2 H10 108.796
C3 C2 H11 107.001 C3 O4 N5 110.233
O4 C3 H12 108.455 O4 C3 H13 108.791
O4 N5 O6 108.493 H7 C1 H8 107.743
H7 C1 H9 107.986 H8 C1 H9 108.010
H10 C2 H11 106.615 H12 C3 H13 108.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.385      
2 C -0.173      
3 C -0.145      
4 O -0.166      
5 N 0.061      
6 O -0.096      
7 H 0.133      
8 H 0.114      
9 H 0.136      
10 H 0.128      
11 H 0.120      
12 H 0.144      
13 H 0.129      

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

  x y z Total
  2.479 -0.909 0.804 2.760
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -38.827 0.531 -0.697
y 0.531 -34.857 -0.758
z -0.697 -0.758 -37.276
Traceless
 xyz
x -2.761 0.531 -0.697
y 0.531 3.194 -0.758
z -0.697 -0.758 -0.434
Polar
3z2-r2-0.867
x2-y2-3.970
xy0.531
xz-0.697
yz-0.758

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

  x y z
x 9.934 -1.095 -0.042
y -1.095 7.373 -0.012
z -0.042 -0.012 6.517

<r2> (averge value of r2) Å2

<r2> 198.347
(<r2>)1/2 14.084