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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: HF/cc-pVTZ

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 HF/cc-pVTZ
 hartrees
Energy at 0K-243.927049
Energy at 298.15K 
HF Energy-243.927049
Nuclear repulsion energy125.630372
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 HF/cc-pVTZ
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' 4135 3764 136.55      
2 A' 3988 3629 83.53      
3 A' 3848 3502 68.32      
4 A' 1976 1799 701.17      
5 A' 1763 1605 143.79      
6 A' 1561 1421 186.01      
7 A' 1348 1227 209.16      
8 A' 1179 1073 56.12      
9 A' 1056 961 21.75      
10 A' 649 591 44.62      
11 A' 534 486 6.52      
12 A" 887 807 55.41      
13 A" 620 565 59.63      
14 A" 532 484 74.76      
15 A" 142i 129i 244.02      

Unscaled Zero Point Vibrational Energy (zpe) 11967.7 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 10891.8 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 HF/cc-pVTZ
ABC
0.40393 0.37038 0.19321

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.126 0.000
O2 -0.031 1.313 0.000
N3 1.113 -0.625 0.000
O4 -1.094 -0.631 0.000
H5 1.989 -0.167 0.000
H6 1.061 -1.612 0.000
H7 -1.841 -0.055 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18831.34261.33032.01022.03601.8501
O21.18832.25112.21632.50463.12272.2693
N31.34262.25112.20700.98820.98803.0088
O41.33032.21632.20703.11742.36790.9437
H52.01022.50460.98823.11741.71663.8317
H62.03603.12270.98802.36791.71663.2938
H71.85012.26933.00880.94373.83173.2938

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 118.401 C1 N3 H6 121.001
C1 O4 H7 107.686 O2 C1 N3 125.500
O2 C1 O4 123.179 N3 C1 O4 111.321
H5 N3 H6 120.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.437      
3 N -0.309      
4 O -0.334      
5 H 0.200      
6 H 0.196      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.629 -2.585 0.000 2.661
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.296 -2.574 0.000
y -2.574 -26.276 0.000
z 0.000 0.000 -23.668
Traceless
 xyz
x 9.676 -2.574 0.000
y -2.574 -6.794 0.000
z 0.000 0.000 -2.882
Polar
3z2-r2-5.764
x2-y210.980
xy-2.574
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.932 -0.250 0.000
y -0.250 4.028 0.000
z 0.000 0.000 2.384


<r2> (average value of r2) Å2
<r2> 62.759
(<r2>)1/2 7.922

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-243.927061
Energy at 298.15K-243.931947
HF Energy-243.927061
Nuclear repulsion energy125.608864
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 HF/cc-pVTZ
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 4135 3763 136.49      
2 A 3975 3618 78.04      
3 A 3840 3495 63.86      
4 A 1978 1800 690.30      
5 A 1766 1608 136.94      
6 A 1561 1421 186.37      
7 A 1350 1229 198.53      
8 A 1185 1078 65.90      
9 A 1056 961 21.32      
10 A 887 807 60.82      
11 A 650 592 47.56      
12 A 614 558 69.07      
13 A 541 493 34.31      
14 A 522 475 35.48      
15 A 236 214 254.98      

Unscaled Zero Point Vibrational Energy (zpe) 12147.8 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 11055.7 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 HF/cc-pVTZ
ABC
0.40394 0.36995 0.19323

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.119 -0.002
O2 -0.445 1.236 0.004
N3 1.256 -0.241 -0.032
O4 -0.838 -0.945 0.002
H5 1.932 0.471 0.085
H6 1.512 -1.186 0.102
H7 -1.729 -0.635 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18801.34501.33002.00522.03091.8501
O21.18802.25272.21582.49893.11582.2693
N31.34502.25272.20890.98890.98883.0110
O41.33002.21582.20893.11202.36450.9437
H52.00522.49890.98893.11201.70953.8258
H62.03093.11580.98882.36451.70953.2894
H71.85012.26933.01100.94373.82583.2894

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 117.644 C1 N3 H6 120.196
C1 O4 H7 107.705 O2 C1 N3 125.476
O2 C1 O4 123.188 N3 C1 O4 111.331
H5 N3 H6 119.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 O -0.435      
3 N -0.308      
4 O -0.333      
5 H 0.198      
6 H 0.194      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.355 -2.227 0.398 2.636
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.989 1.271 0.782
y 1.271 -26.743 -0.222
z 0.782 -0.222 -23.631
Traceless
 xyz
x 10.198 1.271 0.782
y 1.271 -7.433 -0.222
z 0.782 -0.222 -2.765
Polar
3z2-r2-5.530
x2-y211.754
xy1.271
xz0.782
yz-0.222


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.094 -0.226 0.003
y -0.226 3.880 0.003
z 0.003 0.003 2.391


<r2> (average value of r2) Å2
<r2> 62.775
(<r2>)1/2 7.923