National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-169.277493
Energy at 298.15K 
HF Energy-168.839685
Nuclear repulsion energy 
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 CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3904 3614 83.04
2 A' 3361 3111 6.27
3 A' 3241 3001 2.88
4 A' 1820 1685 0.23
5 A' 1528 1415 19.79
6 A' 1431 1325 89.67
7 A' 1250 1157 13.01
8 A' 1000 925 96.97
9 A' 553 512 7.87
10 A" 1035 958 36.50
11 A" 833 771 2.71
12 A" 416 385 159.59

Unscaled Zero Point Vibrational Energy (zpe) 10185.5 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 9429.7 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 CISD/6-31G*
ABC
2.30376 0.39995 0.34079

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.132 -0.031 0.000
N2 0.000 0.539 0.000
O3 -1.027 -0.403 0.000
H4 1.245 -1.110 0.000
H5 2.002 0.609 0.000
H6 -1.822 0.141 0.000

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.26752.19111.08451.07992.9593
N21.26751.39362.06592.00291.8649
O32.19111.39362.37963.19350.9635
H41.08452.06592.37961.87823.3126
H51.07992.00293.19351.87823.8523
H62.95931.86490.96353.31263.8523

picture of formaldoxime
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.763 N2 C1 H4 122.697
N2 C1 H5 116.905 N2 O3 H6 103.074
H4 C1 H5 120.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability