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All results from a given calculation for CH2C(OH)NH2 (1-amino vinyl alchohol)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G3
 hartrees
Energy at 0K-209.026825
Energy at 298.15K-209.021033
HF Energy-207.925823
Nuclear repulsion energy123.417893
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 4123 3885 75.89 47.06 0.31 0.47
2 A 3907 3681 24.58 54.04 0.75 0.86
3 A 3799 3579 27.30 99.97 0.14 0.24
4 A 3430 3232 17.65 52.28 0.73 0.85
5 A 3349 3155 0.87 84.08 0.15 0.25
6 A 1887 1778 438.51 18.49 0.18 0.30
7 A 1817 1712 81.55 4.06 0.72 0.84
8 A 1600 1508 14.76 6.69 0.61 0.75
9 A 1564 1474 72.48 0.80 0.69 0.81
10 A 1342 1264 126.03 12.08 0.53 0.69
11 A 1238 1167 74.72 3.64 0.55 0.71
12 A 1075 1013 4.53 1.69 0.56 0.72
13 A 1011 953 32.10 15.27 0.15 0.26
14 A 843 794 252.87 7.86 0.66 0.79
15 A 782 737 80.80 4.09 0.30 0.46
16 A 752 708 5.27 7.37 0.75 0.86
17 A 639 602 200.98 2.14 0.67 0.80
18 A 554 522 14.02 1.31 0.58 0.73
19 A 494 466 18.23 2.05 0.71 0.83
20 A 429 404 111.07 1.22 0.71 0.83
21 A 253 238 61.92 1.06 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 17443.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16434.9 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 MP2=FULL/6-31G*
ABC
0.35107 0.32887 0.17090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 -0.042 -0.006
C2 1.204 -0.749 0.019
N3 -1.227 -0.558 -0.097
O4 -0.009 1.327 -0.008
H5 2.169 -0.261 -0.023
H6 1.186 -1.830 0.035
H7 -1.282 -1.535 0.168
H8 -1.899 0.002 0.418
H9 0.899 1.669 0.060

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.34281.39201.37112.11792.11212.01612.00721.9059
C21.34282.44122.40461.08241.08132.61103.21742.4376
N31.39202.44122.24633.40992.73121.01331.01483.0832
O41.37112.40462.24632.69543.37613.13692.34720.9727
H52.11791.08243.40992.69541.85253.68324.10032.3117
H62.11211.08132.73123.37611.85252.48903.60853.5110
H72.01612.61101.01333.13693.68322.48901.67473.8771
H82.00723.21741.01482.34724.10033.60851.67473.2768
H91.90592.43763.08320.97272.31173.51103.87713.2768

picture of 1-amino vinyl alchohol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.138 C1 C2 H6 120.970
C1 N3 H7 114.425 C1 N3 H8 113.398
C1 O4 H9 109.920 C2 C1 N3 126.124
C2 C1 O4 124.387 N3 C1 O4 109.466
H5 C2 H6 117.858 H7 N3 H8 112.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability