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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 C6H5NO2 (Nitrobenzene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-431.045105
Energy at 298.15K-431.036491
Nuclear repulsion energy401.920151
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 A1 3528 3101 3.70
2 A1 3512 3087 21.05
3 A1 3498 3075 4.64
4 A1 1758 1545 0.28
5 A1 1613 1418 14.05
6 A1 1308 1150 69.49
7 A1 1245 1094 3.60
8 A1 1169 1028 10.40
9 A1 1093 961 2.37
10 A1 1069 939 1.38
11 A1 810 712 19.31
12 A1 652 573 24.07
13 A1 362 318 1.16
14 A2 1058 930 0.00
15 A2 920 808 0.00
16 A2 432 380 0.00
17 A2 62 55 0.00
18 B1 1077 946 0.09
19 B1 1002 880 2.91
20 B1 813 715 26.45
21 B1 741 651 9.16
22 B1 619 544 7.89
23 B1 441 388 0.00
24 B1 168 148 0.50
25 B2 3519 3093 33.43
26 B2 3506 3082 6.46
27 B2 1779 1563 0.00
28 B2 1654 1454 32.69
29 B2 1585 1393 5.87
30 B2 1392 1223 0.00
31 B2 1380 1213 3.72
32 B2 1249 1098 0.00
33 B2 1137 999 1.79
34 B2 649 570 0.01
35 B2 489 430 0.82
36 B2 185 163 0.79

Unscaled Zero Point Vibrational Energy (zpe) 23736.6 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 20862.1 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
0.12569 0.04087 0.03084

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.217
C2 0.000 1.228 -0.457
C3 0.000 1.220 -1.859
C4 0.000 0.000 -2.555
C5 0.000 -1.220 -1.859
C6 0.000 -1.228 -0.457
N7 0.000 0.000 1.759
O8 0.000 -1.165 2.357
O9 0.000 1.165 2.357
H10 0.000 2.154 0.130
H11 0.000 2.167 -2.410
H12 0.000 0.000 -3.651
H13 0.000 -2.167 -2.410
H14 0.000 -2.154 0.130

Atom - Atom Distances (Å)

  C1 C2 C3 C4 C5 C6 N7 O8 O9 H10 H11 H12 H13 H14
C11.40022.40742.77152.40741.40021.54222.43692.43692.15583.40523.86733.40522.1558
C21.40021.40172.43062.82052.45502.53323.69372.81481.09672.16723.42143.91623.4321
C32.40741.40171.40472.44012.82053.81774.84374.21612.19681.09572.16793.43163.9164
C42.77152.43061.40471.40472.43064.31375.04825.04823.44192.17181.09582.17183.4419
C52.40742.82052.44011.40471.40173.81774.21614.84373.91643.43162.16791.09572.1968
C61.40022.45502.82052.43061.40172.53322.81483.69373.43213.91623.42142.16721.0967
N71.54222.53323.81774.31373.81772.53321.30971.30972.70084.69845.40954.69842.7008
O82.43693.69374.84375.04824.21612.81481.30972.33023.99735.81616.11964.87122.4371
O92.43692.81484.21615.04824.84373.69371.30972.33022.43714.87126.11965.81613.9973
H102.15581.09672.19683.44193.91643.43212.70083.99732.43712.53974.35095.01214.3081
H113.40522.16721.09572.17183.43163.91624.69845.81614.87122.53972.49704.33395.0121
H123.86733.42142.16791.09582.16793.42145.40956.11966.11964.35092.49702.49704.3509
H133.40523.91623.43162.17181.09572.16724.69844.87125.81615.01214.33392.49702.5397
H142.15583.43213.91643.44192.19681.09672.70082.43713.99734.30815.01214.35092.5397

picture of Nitrobenzene
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 118.454 C1 C2 H10 118.900
C1 C6 C5 118.454 C1 C6 H14 118.900
C1 N7 O8 117.177 C1 N7 O9 117.177
C2 C1 C6 122.482 C2 C1 N7 118.759
C2 C3 C4 120.015 C2 C3 H11 119.905
C3 C2 H10 122.646 C3 C4 C5 120.581
C3 C4 H12 119.709 C4 C3 H11 120.080
C4 C5 C6 120.015 C4 C5 H13 120.080
C5 C4 H12 119.709 C5 C6 H14 122.646
C6 C1 N7 118.759 C6 C5 H13 119.905
O8 N7 O9 125.646
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 0.062      
2 C -0.079      
3 C -0.076      
4 C -0.074      
5 C -0.076      
6 C -0.079      
7 N 0.080      
8 O -0.133      
9 O -0.133      
10 H 0.111      
11 H 0.095      
12 H 0.094      
13 H 0.095      
14 H 0.111      

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

  x y z Total
  0.000 0.000 -3.160 3.160
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -0.379 0.000 0.000
y 0.000 2.547 0.000
z 0.000 0.000 -2.168
Traceless
 xyz
x -0.569 0.000 0.000
y 0.000 3.820 0.000
z 0.000 0.000 -3.251
Polar
3z2-r2-6.503
x2-y2-2.926
xy0.000
xz0.000
yz0.000

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

  x y z
x 1.280 0.000 0.000
y 0.000 8.814 0.000
z 0.000 0.000 10.252

<r2> (averge value of r2) Å2

<r2> 324.538
(<r2>)1/2 18.015