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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: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-434.330374
Energy at 298.15K-434.322587
Nuclear repulsion energy418.237267
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 A1 3393 3088 3.60
2 A1 3353 3051 12.19
3 A1 3326 3027 1.33
4 A1 1775 1616 5.02
5 A1 1646 1498 2.69
6 A1 1623 1477 310.04
7 A1 1286 1171 4.62
8 A1 1228 1117 16.14
9 A1 1115 1015 3.68
10 A1 1089 991 0.07
11 A1 969 882 42.97
12 A1 753 685 17.22
13 A1 432 393 3.53
14 A2 1117 1016 0.00
15 A2 952 866 0.00
16 A2 458 417 0.00
17 A2 54 49 0.00
18 B1 1134 1032 0.01
19 B1 1081 984 3.06
20 B1 919 837 0.51
21 B1 813 740 108.32
22 B1 747 680 14.65
23 B1 490 446 0.58
24 B1 190 173 1.26
25 B2 3393 3088 0.25
26 B2 3343 3042 12.44
27 B2 1832 1667 360.22
28 B2 1762 1603 193.10
29 B2 1608 1463 0.07
30 B2 1455 1324 0.01
31 B2 1340 1220 14.59
32 B2 1215 1105 22.11
33 B2 1167 1062 0.11
34 B2 669 609 0.17
35 B2 568 517 2.79
36 B2 283 258 1.40

Unscaled Zero Point Vibrational Energy (zpe) 24287.7 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 22104.3 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
0.13693 0.04386 0.03322

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.244
C2 0.000 1.208 -0.421
C3 0.000 1.200 -1.801
C4 0.000 0.000 -2.488
C5 0.000 -1.200 -1.801
C6 0.000 -1.208 -0.421
N7 0.000 0.000 1.708
O8 0.000 -1.051 2.258
O9 0.000 1.051 2.258
H10 0.000 2.123 0.132
H11 0.000 2.129 -2.336
H12 0.000 0.000 -3.561
H13 0.000 -2.129 -2.336
H14 0.000 -2.123 0.132

Atom - Atom Distances (Å)

  C1 C2 C3 C4 C5 C6 N7 O8 O9 H10 H11 H12 H13 H14
C11.37862.37102.73172.37101.37861.46442.27142.27142.12573.34533.80473.34532.1257
C21.37861.38002.39392.77542.41562.44793.50362.68321.06892.12573.36423.84753.3761
C32.37101.38001.38292.40032.77543.70874.64104.06142.14161.07222.13023.37193.8441
C42.73172.39391.38291.38292.39394.19614.86054.86053.37172.13431.07302.13433.3717
C52.37102.77542.40031.38291.38003.70874.06144.64103.84413.37192.13021.07222.1416
C61.37862.41562.77542.39391.38002.44792.68323.50363.37613.84753.36422.12571.0689
N71.46442.44793.70874.19613.70872.44791.18561.18562.64414.57095.26914.57092.6441
O82.27143.50364.64104.86054.06142.68321.18562.10133.81975.58735.91274.71922.3810
O92.27142.68324.06144.86054.64103.50361.18562.10132.38104.71925.91275.58733.8197
H102.12571.06892.14163.37173.84413.37612.64413.81972.38102.46844.25934.91634.2455
H113.34532.12571.07222.13433.37193.84754.57095.58734.71922.46842.45584.25784.9163
H123.80473.36422.13021.07302.13023.36425.26915.91275.91274.25932.45582.45584.2593
H133.34533.84753.37192.13431.07222.12574.57094.71925.58734.91634.25782.45582.4684
H142.12573.37613.84413.37172.14161.06892.64412.38103.81974.24554.91634.25932.4684

picture of Nitrobenzene
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 118.512 C1 C2 H10 120.038
C1 C6 C5 118.512 C1 C6 H14 120.038
C1 N7 O8 117.609 C1 N7 O9 117.609
C2 C1 C6 122.343 C2 C1 N7 118.828
C2 C3 C4 120.101 C2 C3 H11 119.662
C3 C2 H10 121.450 C3 C4 C5 120.430
C3 C4 H12 119.785 C4 C3 H11 120.237
C4 C5 C6 120.101 C4 C5 H13 120.237
C5 C4 H12 119.785 C5 C6 H14 121.450
C6 C1 N7 118.828 C6 C5 H13 119.662
O8 N7 O9 124.782
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 0.035      
2 C -0.153      
3 C -0.145      
4 C -0.129      
5 C -0.145      
6 C -0.153      
7 N 0.496      
8 O -0.354      
9 O -0.354      
10 H 0.202      
11 H 0.166      
12 H 0.166      
13 H 0.166      
14 H 0.202      

Electric dipole moments

ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 962