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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at QCISD/Def2TZVPP
 hartrees
Energy at 0K-170.813562
Energy at 298.15K-170.820135
HF Energy-170.155059
Nuclear repulsion energy82.417702
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 QCISD/Def2TZVPP
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 3885 3885 23.76      
2 A 3630 3630 3.22      
3 A 3545 3545 1.61      
4 A 3147 3147 25.59      
5 A 3072 3072 49.35      
6 A 1688 1688 25.42      
7 A 1533 1533 0.06      
8 A 1451 1451 39.34      
9 A 1411 1411 0.59      
10 A 1400 1400 5.20      
11 A 1185 1185 31.22      
12 A 1130 1130 30.44      
13 A 1049 1049 219.71      
14 A 924 924 4.02      
15 A 850 850 135.52      
16 A 487 487 46.78      
17 A 389 389 88.56      
18 A 282 282 70.19      

Unscaled Zero Point Vibrational Energy (zpe) 15528.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15528.2 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 QCISD/Def2TZVPP
ABC
1.28909 0.32091 0.28807

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.225 -0.159 -0.019
C2 -0.032 0.537 0.048
O3 -1.196 -0.265 -0.116
H4 1.275 -0.708 -0.866
H5 1.336 -0.790 0.761
H6 -0.072 1.077 0.995
H7 -0.077 1.258 -0.765
H8 -1.277 -0.832 0.652

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.43832.42451.01051.01042.05852.06292.6759
C21.43831.42242.02332.03571.09141.08681.9463
O32.42451.42242.61942.73042.07341.99810.9577
H41.01052.02332.61941.63062.90942.38802.9710
H51.01042.03572.73041.63062.35042.91882.6155
H62.05851.09142.07342.90942.35041.76892.2839
H72.06291.08681.99812.38802.91881.76892.7954
H82.67591.94630.95772.97102.61552.28392.7954

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.888 N1 C2 H6 108.140
N1 C2 H7 108.763 C2 N1 H4 110.201
C2 N1 H5 111.274 C2 O3 H8 108.130
O3 C2 H6 110.448 O3 C2 H7 104.768
H4 N1 H5 107.575 H6 C2 H7 108.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability