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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-170.621572
Energy at 298.15K-170.628232
HF Energy-170.084309
Nuclear repulsion energy82.422677
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 MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3946 3946 13.82      
2 A 3706 3706 0.78      
3 A 3613 3613 0.52      
4 A 3228 3228 34.28      
5 A 3141 3141 60.76      
6 A 1731 1731 26.52      
7 A 1580 1580 0.73      
8 A 1479 1479 53.26      
9 A 1439 1439 0.18      
10 A 1429 1429 5.43      
11 A 1203 1203 28.62      
12 A 1156 1156 26.06      
13 A 1083 1083 225.90      
14 A 937 937 4.06      
15 A 893 893 148.39      
16 A 490 490 50.70      
17 A 423 423 115.18      
18 A 307 307 76.56      

Unscaled Zero Point Vibrational Energy (zpe) 15891.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15891.2 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 MP3=FULL/6-31G**
ABC
1.28808 0.32113 0.28822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.227 -0.159 -0.018
C2 -0.033 0.537 0.048
O3 -1.194 -0.265 -0.117
H4 1.262 -0.708 -0.866
H5 1.320 -0.802 0.756
H6 -0.068 1.081 0.993
H7 -0.073 1.257 -0.764
H8 -1.281 -0.821 0.660

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44062.42551.01081.01102.05802.06172.6817
C21.44061.42132.01512.03081.09081.08551.9444
O32.42551.42132.60542.71502.07631.99790.9599
H41.01082.01512.60541.62632.90222.37762.9681
H51.01102.03082.71501.62632.35072.91382.6031
H62.05801.09082.07632.90222.35071.76562.2804
H72.06171.08551.99792.37762.91381.76562.7942
H82.68171.94440.95992.96812.60312.28042.7942

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.883 N1 C2 H6 107.988
N1 C2 H7 108.586 C2 N1 H4 109.320
C2 N1 H5 110.640 C2 O3 H8 107.906
O3 C2 H6 110.802 O3 C2 H7 104.890
H4 N1 H5 107.094 H6 C2 H7 108.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability