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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes 1A
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-170.628169
Energy at 298.15K-170.634832
HF Energy-170.089282
Nuclear repulsion energy82.003833
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/cc-pVDZ
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 3842 3686 15.29      
2 A 3579 3434 0.30      
3 A 3495 3353 1.04      
4 A 3140 3012 37.76      
5 A 3051 2927 69.66      
6 A 1679 1611 17.66      
7 A 1514 1453 0.71      
8 A 1448 1389 56.43      
9 A 1407 1350 1.43      
10 A 1401 1344 1.96      
11 A 1187 1139 22.80      
12 A 1139 1093 26.08      
13 A 1073 1030 226.36      
14 A 926 888 4.06      
15 A 909 872 103.39      
16 A 485 465 51.90      
17 A 421 404 98.70      
18 A 312 300 57.52      

Unscaled Zero Point Vibrational Energy (zpe) 15504.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14874.7 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 QCISD/cc-pVDZ
ABC
1.26628 0.31980 0.28658

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.235 -0.155 -0.020
C2 -0.036 0.539 0.048
O3 -1.196 -0.267 -0.116
H4 1.237 -0.731 -0.867
H5 1.299 -0.818 0.758
H6 -0.067 1.095 1.006
H7 -0.078 1.272 -0.775
H8 -1.251 -0.834 0.664

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44962.43561.02451.02472.07642.08092.6669
C21.44961.42232.01782.03191.10851.10261.9351
O32.43561.42232.58872.70082.09482.01280.9665
H41.02452.01782.58871.62912.92342.39812.9239
H51.02472.03192.70081.62912.36362.93532.5522
H62.07641.10852.09482.92342.36361.79052.2891
H72.08091.10262.01282.39812.93531.79052.8079
H82.66691.93510.96652.92392.55222.28912.8079

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.004 N1 C2 H6 107.782
N1 C2 H7 108.477 C2 N1 H4 108.059
C2 N1 H5 109.210 C2 O3 H8 106.640
O3 C2 H6 111.126 O3 C2 H7 105.020
H4 N1 H5 105.315 H6 C2 H7 108.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability