return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: CID/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-170.722094
Energy at 298.15K-170.728708
HF Energy-170.147528
Nuclear repulsion energy83.024785
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 CID/6-311+G(3df,2p)
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 4051 3743 40.24      
2 A 3757 3472 8.90      
3 A 3668 3389 3.46      
4 A 3229 2983 24.28      
5 A 3155 2915 48.08      
6 A 1732 1600 33.64      
7 A 1586 1465 0.04      
8 A 1494 1380 41.13      
9 A 1450 1340 0.09      
10 A 1431 1322 10.07      
11 A 1212 1120 55.16      
12 A 1161 1073 42.04      
13 A 1100 1017 201.97      
14 A 949 877 3.00      
15 A 852 787 146.24      
16 A 502 464 47.72      
17 A 392 362 88.64      
18 A 278 257 81.46      

Unscaled Zero Point Vibrational Energy (zpe) 15998.6 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 14782.7 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 CID/6-311+G(3df,2p)
ABC
1.30676 0.32585 0.29243

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.213 -0.158 -0.018
C2 -0.036 0.533 0.047
O3 -1.184 -0.264 -0.115
H4 1.290 -0.690 -0.865
H5 1.348 -0.777 0.759
H6 -0.078 1.069 0.991
H7 -0.079 1.254 -0.757
H8 -1.280 -0.839 0.634

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.42912.40161.00331.00302.04712.05162.6651
C21.42911.40722.02182.03421.08561.08111.9421
O32.40161.40722.62012.72712.05471.98440.9484
H41.00332.02182.62011.62742.90012.38032.9783
H51.00302.03422.72711.62742.34422.90872.6311
H62.04711.08562.05472.90012.34421.75772.2823
H72.05161.08111.98442.38032.90871.75772.7846
H82.66511.94210.94842.97832.63112.28232.7846

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.720 N1 C2 H6 108.220
N1 C2 H7 108.840 C2 N1 H4 111.241
C2 N1 H5 112.344 C2 O3 H8 109.530
O3 C2 H6 110.367 O3 C2 H7 105.022
H4 N1 H5 108.415 H6 C2 H7 108.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability