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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CBS-Q
 hartrees
Energy at 0K-208.847343
Energy at 298.15K-208.841648
HF Energy-207.922312
Nuclear repulsion energy123.431439
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 CBS-Q
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 4131 4131 65.36 49.02 0.31 0.48
2 A 3923 3923 24.74 53.28 0.75 0.86
3 A 3815 3815 27.40 99.32 0.14 0.24
4 A 3416 3416 16.66 52.06 0.73 0.85
5 A 3332 3332 0.88 83.06 0.15 0.25
6 A 1887 1887 442.36 18.79 0.17 0.29
7 A 1821 1821 87.12 4.25 0.67 0.80
8 A 1588 1588 12.71 5.68 0.61 0.76
9 A 1556 1556 73.26 1.05 0.63 0.78
10 A 1345 1345 135.47 12.79 0.52 0.68
11 A 1236 1236 67.16 4.04 0.53 0.69
12 A 1066 1066 4.23 1.57 0.59 0.74
13 A 1008 1008 34.06 14.77 0.15 0.26
14 A 823 823 245.93 8.47 0.65 0.79
15 A 765 765 41.58 2.26 0.21 0.35
16 A 750 750 7.79 7.37 0.71 0.83
17 A 629 629 246.79 1.91 0.55 0.71
18 A 553 553 16.37 1.31 0.58 0.73
19 A 492 492 25.20 2.00 0.71 0.83
20 A 445 445 111.22 1.54 0.72 0.84
21 A 261 261 60.83 1.15 0.64 0.78

Unscaled Zero Point Vibrational Energy (zpe) 17420.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17420.5 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 CBS-Q
ABC
0.35197 0.32753 0.17069

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 -0.041 -0.010
C2 1.166 -0.779 0.016
N3 -1.234 -0.515 -0.085
O4 0.044 1.304 0.000
H5 2.141 -0.323 0.007
H6 1.114 -1.853 0.012
H7 -1.346 -1.466 0.182
H8 -1.905 0.090 0.335
H9 0.924 1.642 0.016

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.33001.38041.34502.10012.09682.01101.99981.8918
C21.33002.41692.36631.07681.07522.60913.20772.4336
N31.38042.41692.22453.38212.70510.99420.99573.0525
O41.34502.36632.22452.65433.33383.10442.32090.9425
H52.10011.07683.38212.65431.84303.67374.08072.3118
H62.09681.07522.70513.33381.84302.49613.60513.5007
H72.01102.60910.99423.10443.67372.49611.66033.8520
H81.99983.20770.99572.32094.08073.60511.66033.2426
H91.89182.43363.05250.94252.31183.50073.85203.2426

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 121.166 C1 C2 H6 120.968
C1 N3 H7 114.774 C1 N3 H8 113.635
C1 O4 H9 110.342 C2 C1 N3 126.170
C2 C1 O4 124.406 N3 C1 O4 109.405
H5 C2 H6 117.830 H7 N3 H8 113.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability