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All results from a given calculation for NH2CH2OH (aminomethanol)

using model chemistry: B2PLYP=FULLultrafine/aug-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 B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-170.951598
Energy at 298.15K 
HF Energy-170.772098
Nuclear repulsion energy81.803512
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 B2PLYP=FULLultrafine/aug-cc-pVDZ
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 3819 3675 22.36      
2 A 3611 3475 4.59      
3 A 3517 3384 2.21      
4 A 3151 3033 23.31      
5 A 3072 2956 48.45      
6 A 1658 1595 26.76      
7 A 1497 1440 0.21      
8 A 1415 1361 33.12      
9 A 1382 1330 2.00      
10 A 1358 1307 4.50      
11 A 1161 1117 43.63      
12 A 1104 1063 26.89      
13 A 987 949 230.84      
14 A 910 876 2.63      
15 A 799 769 137.51      
16 A 472 454 44.10      
17 A 393 378 82.96      
18 A 270 260 72.48      

Unscaled Zero Point Vibrational Energy (zpe) 15286.7 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 14710.4 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
1.27996 0.31488 0.28338

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.231 -0.161 -0.020
C2 -0.027 0.538 0.048
O3 -1.209 -0.264 -0.116
H4 1.300 -0.709 -0.873
H5 1.365 -0.787 0.770
H6 -0.066 1.082 1.003
H7 -0.076 1.260 -0.774
H8 -1.304 -0.834 0.656

Atom - Atom Distances (Å)
  N1 C2 O3 H4 H5 H6 H7 H8
N11.44042.44401.01661.01642.06752.07232.7082
C21.44041.43822.04052.05281.09961.09511.9706
O32.44401.43822.65812.77252.09052.00950.9650
H41.01662.04052.65811.64632.93172.40343.0225
H51.01642.05282.77251.64632.36622.94082.6721
H62.06751.09962.09052.93172.36621.78582.3070
H72.07231.09512.00952.40342.94081.78582.8174
H82.70821.97060.96503.02252.67212.30702.8174

picture of aminomethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 116.210 N1 C2 H6 108.231
N1 C2 H7 108.873 C2 N1 H4 111.126
C2 N1 H5 112.201 C2 O3 H8 108.564
O3 C2 H6 110.218 O3 C2 H7 104.160
H4 N1 H5 108.152 H6 C2 H7 108.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability