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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-321.983757
Energy at 298.15K-321.976059
Nuclear repulsion energy245.801796
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)
1 A 4036 3673 196.87
2 A 3745 3409 5.18
3 A 3240 2949 36.66
4 A 3213 2924 18.42
5 A 3204 2916 36.19
6 A 3176 2890 25.91
7 A 3124 2843 72.70
8 A 2029 1847 451.59
9 A 1645 1497 26.36
10 A 1625 1479 5.53
11 A 1616 1471 14.70
12 A 1607 1462 4.92
13 A 1585 1442 1.70
14 A 1525 1388 402.31
15 A 1482 1348 107.00
16 A 1402 1276 8.26
17 A 1332 1213 1.55
18 A 1291 1175 16.50
19 A 1254 1142 25.60
20 A 1222 1112 32.15
21 A 1092 994 21.28
22 A 1058 963 11.40
23 A 956 870 28.45
24 A 902 821 65.18
25 A 745 678 94.67
26 A 708 645 4.88
27 A 642 585 19.23
28 A 511 465 14.55
29 A 389 354 3.31
30 A 281 256 2.92
31 A 215 196 3.04
32 A 125 114 3.47
33 A 85 77 8.15

Unscaled Zero Point Vibrational Energy (zpe) 25530.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 23235.7 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
0.30997 0.06731 0.05785

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)
N1 1.206 0.276 -0.308
C2 2.540 -0.064 0.153
C3 0.183 -0.679 0.060
C4 -1.213 -0.077 0.022
O5 -1.256 1.238 0.115
O6 -2.186 -0.738 -0.050
H7 1.216 0.398 -1.299
H8 0.170 -1.580 -0.543
H9 2.876 -1.042 -0.186
H10 3.242 0.679 -0.200
H11 0.345 -0.986 1.087
H12 2.562 -0.056 1.235
H13 -0.369 1.572 0.138

Atom - Atom Distances (Å)

  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N11.45141.44732.46722.67733.54970.99832.13922.13122.07792.06942.08082.0880
C21.45142.43733.75524.01344.77752.01782.89831.08861.08142.55761.08253.3375
C31.44732.43731.52082.39822.37202.01801.08432.72863.35671.08442.72542.3191
C42.46723.75521.52081.31981.17812.80572.11894.20674.52412.09483.96541.8564
O52.67734.01342.39821.31982.19072.96973.22654.72954.54352.90834.18470.9479
O63.54974.77752.37201.17812.19073.79772.54925.07275.61142.78534.96562.9450
H70.99832.01782.01802.80572.96973.79772.36172.46282.32152.89262.90472.4409
H82.13922.89831.08432.11893.22652.54922.36172.78243.82881.74383.34763.2696
H92.13121.08862.72864.20674.72955.07272.46282.78241.75982.83411.75794.1799
H102.07791.08143.35674.52414.54355.61142.32153.82881.75983.58081.74983.7350
H112.06942.55761.08442.09482.90832.78532.89261.74382.83413.58082.40882.8206
H122.08081.08252.72543.96544.18474.96562.90473.34761.75791.74982.40883.5282
H132.08803.33752.31911.85640.94792.94502.44093.26964.17993.73502.82063.5282

picture of Sarcosine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H9 113.316 N1 C2 H10 109.379
N1 C2 H12 109.556 N1 C3 C4 112.427
N1 C3 H8 114.583 N1 C3 H11 108.805
C2 N1 C3 114.460 C2 N1 H7 109.524
C3 N1 H7 109.847 C3 C4 O5 115.002
C3 C4 O6 122.505 C4 C3 H8 107.669
C4 C3 H11 105.826 C4 O5 H13 108.782
O5 C4 O6 122.466 H8 C3 H11 107.044
H9 C2 H10 108.383 H9 C2 H12 108.134
H10 C2 H12 107.926
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 N -0.315      
2 C -0.173      
3 C -0.097      
4 C 0.366      
5 O -0.292      
6 O -0.373      
7 H 0.141      
8 H 0.116      
9 H 0.074      
10 H 0.106      
11 H 0.113      
12 H 0.096      
13 H 0.239      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  5.403 0.227 -0.383 5.421
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -44.397 -1.503 -0.811
y -1.503 -37.257 -0.638
z -0.811 -0.638 -33.287
Traceless
 xyz
x -9.125 -1.503 -0.811
y -1.503 1.585 -0.638
z -0.811 -0.638 7.540
Polar
3z2-r215.080
x2-y2-7.140
xy-1.503
xz-0.811
yz-0.638

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 8.257 0.419 0.084
y 0.419 6.693 -0.004
z 0.084 -0.004 5.533

<r2> (averge value of r2) Å2

<r2> 197.458
(<r2>)1/2 14.052