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 NH2COOH (Carbamic acid)

using model chemistry: PBE1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-244.897014
Energy at 298.15K 
HF Energy-244.897014
Nuclear repulsion energy123.732267
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 PBE1PBE/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 3672 91.61      
2 A' 3801 3654 75.63      
3 A' 3651 3510 58.33      
4 A' 1894 1821 496.47      
5 A' 1597 1536 191.21      
6 A' 1457 1401 98.81      
7 A' 1244 1197 192.59      
8 A' 1079 1037 24.29      
9 A' 984 946 34.11      
10 A' 590 567 37.79      
11 A' 487 469 6.14      
12 A" 795 765 29.70      
13 A" 598 575 59.45      
14 A" 490 471 58.62      
15 A" 243i 234i 215.93      

Unscaled Zero Point Vibrational Energy (zpe) 11121.2 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10693.1 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 PBE1PBE/cc-pVDZ
ABC
0.38831 0.36360 0.18777

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.053 1.338 0.000
N3 1.131 -0.616 0.000
O4 -1.096 -0.669 0.000
H5 2.017 -0.135 0.000
H6 1.094 -1.623 0.000
H7 -1.843 -0.051 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21091.35391.35472.03382.06511.8512
O21.21092.28442.26122.53993.17542.2655
N31.35392.28442.22771.00761.00813.0269
O41.35472.26122.22773.15792.38910.9688
H52.03382.53991.00763.15791.75113.8601
H62.06513.17541.00812.38911.75113.3311
H71.85122.26553.02690.96883.86013.3311

picture of Carbamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.163 C1 N3 H6 121.221
C1 O4 H7 104.408 O2 C1 N3 125.819
O2 C1 O4 123.520 N3 C1 O4 110.661
H5 N3 H6 120.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.249      
2 O -0.308      
3 N -0.144      
4 O -0.212      
5 H 0.126      
6 H 0.121      
7 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.794 -2.324 0.000 2.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.118 -2.497 0.000
y -2.497 -25.334 0.000
z 0.000 0.000 -23.293
Traceless
 xyz
x 9.195 -2.497 0.000
y -2.497 -6.128 0.000
z 0.000 0.000 -3.067
Polar
3z2-r2-6.134
x2-y210.215
xy-2.497
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.111 -0.317 0.000
y -0.317 3.946 0.000
z 0.000 0.000 1.800


<r2> (average value of r2) Å2
<r2> 63.818
(<r2>)1/2 7.989

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-244.897196
Energy at 298.15K-244.902025
HF Energy-244.897196
Nuclear repulsion energy123.686227
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 PBE1PBE/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 3818 3671 91.04      
2 A 3767 3622 62.76      
3 A 3628 3489 46.53      
4 A 1895 1822 476.98      
5 A 1603 1542 160.56      
6 A 1459 1403 115.66      
7 A 1249 1200 168.04      
8 A 1093 1051 51.45      
9 A 988 950 31.21      
10 A 795 764 41.06      
11 A 595 572 57.75      
12 A 582 560 62.75      
13 A 503 484 20.17      
14 A 467 449 19.32      
15 A 341 328 242.14      

Unscaled Zero Point Vibrational Energy (zpe) 11390.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10952.3 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 PBE1PBE/cc-pVDZ
ABC
0.38824 0.36268 0.18790

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.121 -0.003
O2 -0.479 1.249 0.007
N3 1.274 -0.222 -0.057
O4 -0.823 -0.984 0.003
H5 1.931 0.517 0.149
H6 1.538 -1.168 0.180
H7 -1.729 -0.642 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21001.36051.35372.01722.04711.8523
O21.21002.28912.25982.52193.15302.2671
N31.36052.28912.23221.00991.01053.0333
O41.35372.25982.23223.13992.37510.9689
H52.01722.52191.00993.13991.73093.8417
H62.04713.15301.01052.37511.73093.3143
H71.85232.26713.03330.96893.84173.3143

picture of Carbamic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 115.851 C1 N3 H6 118.658
C1 O4 H7 104.566 O2 C1 N3 125.782
O2 C1 O4 123.545 N3 C1 O4 110.651
H5 N3 H6 117.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.245      
2 O -0.304      
3 N -0.148      
4 O -0.210      
5 H 0.126      
6 H 0.122      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.318 -1.885 0.650 2.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.058 1.218 1.266
y 1.218 -25.860 -0.323
z 1.266 -0.323 -23.194
Traceless
 xyz
x 9.469 1.218 1.266
y 1.218 -6.734 -0.323
z 1.266 -0.323 -2.734
Polar
3z2-r2-5.469
x2-y210.802
xy1.218
xz1.266
yz-0.323


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.284 -0.192 0.022
y -0.192 3.786 -0.006
z 0.022 -0.006 1.837


<r2> (average value of r2) Å2
<r2> 63.845
(<r2>)1/2 7.990