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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-170.617856
Energy at 298.15K-170.624503
HF Energy-170.083757
Nuclear repulsion energy82.174742
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/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 3892 3664 11.24      
2 A 3662 3448 0.42      
3 A 3568 3359 0.61      
4 A 3195 3008 35.84      
5 A 3108 2925 63.10      
6 A 1720 1619 24.49      
7 A 1568 1476 0.89      
8 A 1466 1380 52.22      
9 A 1428 1344 0.43      
10 A 1418 1335 4.06      
11 A 1193 1123 25.21      
12 A 1143 1076 21.78      
13 A 1064 1001 240.58      
14 A 931 876 4.37      
15 A 889 837 140.21      
16 A 485 456 50.49      
17 A 424 399 114.17      
18 A 307 289 73.55      

Unscaled Zero Point Vibrational Energy (zpe) 15730.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 14808.3 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/6-31G**
ABC
1.28184 0.31900 0.28645

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.159 -0.019
C2 -0.031 0.539 0.048
O3 -1.198 -0.266 -0.118
H4 1.261 -0.713 -0.867
H5 1.321 -0.805 0.758
H6 -0.066 1.083 0.995
H7 -0.073 1.258 -0.768
H8 -1.287 -0.817 0.667

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44402.43401.01401.01422.06282.06672.6912
C21.44401.42682.01872.03441.09371.08831.9487
O32.43401.42682.61012.72142.08332.00280.9632
H41.01402.01872.61011.62942.90852.38262.9760
H51.01422.03442.72141.62942.35502.92042.6093
H62.06281.09372.08332.90852.35501.77172.2824
H72.06671.08832.00282.38262.92041.77172.7997
H82.69121.94870.96322.97602.60932.28242.7997

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 115.948 N1 C2 H6 107.956
N1 C2 H7 108.579 C2 N1 H4 109.164
C2 N1 H5 110.480 C2 O3 H8 107.659
O3 C2 H6 110.795 O3 C2 H7 104.750
H4 N1 H5 106.898 H6 C2 H7 108.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability