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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-357.656779
Energy at 298.15K 
HF Energy-357.656779
Nuclear repulsion energy256.951314
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 A' 3245 2953 36.22
2 A' 3228 2938 2.25
3 A' 3176 2891 15.66
4 A' 1863 1696 793.88
5 A' 1651 1503 1.03
6 A' 1618 1472 10.21
7 A' 1589 1446 136.18
8 A' 1547 1408 113.22
9 A' 1504 1369 139.41
10 A' 1242 1130 19.25
11 A' 1177 1071 284.25
12 A' 1097 998 16.05
13 A' 1000 910 5.89
14 A' 834 759 1.86
15 A' 647 588 16.57
16 A' 420 382 6.69
17 A' 251 228 0.53
18 A" 3289 2993 31.89
19 A" 3245 2953 10.47
20 A" 1601 1457 6.08
21 A" 1410 1284 1.63
22 A" 1288 1172 4.89
23 A" 933 849 25.58
24 A" 886 806 2.18
25 A" 273 248 0.50
26 A" 128 116 0.65
27 A" 109 99 1.01

Unscaled Zero Point Vibrational Energy (zpe) 19623.4 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 17859.2 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 HF/cc-pVTZ
ABC
0.35152 0.07617 0.06408

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.086 -0.252 0.000
O2 0.000 0.509 0.000
O3 2.089 0.351 0.000
O4 0.943 -1.423 0.000
C5 -1.261 -0.176 0.000
C6 -2.316 0.904 0.000
H7 -1.319 -0.800 0.878
H8 -1.319 -0.800 -0.878
H9 -3.295 0.440 0.000
H10 -2.232 1.529 0.879
H11 -2.232 1.529 -0.879

Atom - Atom Distances (Å)

  N1 O2 O3 O4 C5 C6 H7 H8 H9 H10 H11
N11.32581.17021.17972.34853.59322.61862.61864.43483.86643.8664
O21.32582.09522.14961.43542.34972.05552.05553.29532.60632.6063
O31.17022.09522.11163.39174.44003.70323.70325.38454.56394.5639
O41.17972.14962.11162.53244.00472.50552.50554.62914.42304.4230
C52.34851.43543.39172.53241.51011.07841.07842.12472.14992.1499
C63.59322.34974.44004.00471.51012.16072.16071.08291.08181.0818
H72.61862.05553.70322.50551.07842.16071.75552.49192.50123.0566
H82.61862.05553.70322.50551.07842.16071.75552.49193.05662.5012
H94.43483.29535.38454.62912.12471.08292.49192.49191.75751.7575
H103.86642.60634.56394.42302.14991.08182.50123.05661.75751.7582
H113.86642.60634.56394.42302.14991.08183.05662.50121.75751.7582

picture of Nitric acid, ethyl ester
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 C5 116.479 O2 N1 O3 114.007
O2 N1 O4 118.053 O2 C5 C6 105.797
O2 C5 H7 108.875 O2 C5 H8 108.875
O3 N1 O4 127.940 C5 C6 H9 108.929
C5 C6 H10 111.008 C5 C6 H11 111.008
C6 C5 H7 112.100 C6 C5 H8 112.100
H7 C5 H8 108.969 H9 C6 H10 108.561
H9 C6 H11 108.561 H10 C6 H11 108.709
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.603      
2 O -0.244      
3 O -0.307      
4 O -0.349      
5 C 0.029      
6 C -0.268      
7 H 0.111      
8 H 0.111      
9 H 0.097      
10 H 0.108      
11 H 0.108      

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

  x y z Total
  -4.047 0.299 0.000 4.058
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -36.236 0.185 0.000
y 0.185 -38.230 0.000
z 0.000 0.000 -32.900
Traceless
 xyz
x -0.671 0.185 0.000
y 0.185 -3.663 0.000
z 0.000 0.000 4.333
Polar
3z2-r28.667
x2-y21.994
xy0.185
xz0.000
yz0.000

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

  x y z
x 7.666 0.123 0.000
y 0.123 6.325 0.000
z 0.000 0.000 4.543

<r2> (averge value of r2) Å2

<r2> 172.692
(<r2>)1/2 13.141