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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-172.667385
Energy at 298.15K-172.675932
HF Energy-172.081282
Nuclear repulsion energy125.145052
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3528 3311 0.72      
2 A 3303 3100 15.95      
3 A 3212 3015 5.36      
4 A 3147 2954 44.93      
5 A 1732 1625 20.12      
6 A 1575 1479 14.76      
7 A 1473 1383 15.94      
8 A 1289 1210 0.33      
9 A 1221 1146 10.11      
10 A 1116 1047 15.26      
11 A 1056 991 10.17      
12 A 915 858 136.24      
13 A 854 801 18.40      
14 A 804 754 2.55      
15 A 421 396 7.20      
16 A 3613 3391 0.15      
17 A 3291 3089 0.28      
18 A 3205 3009 15.09      
19 A 1513 1420 1.77      
20 A 1321 1240 1.12      
21 A 1241 1165 0.12      
22 A 1178 1106 0.54      
23 A 1117 1048 1.33      
24 A 949 891 10.46      
25 A 878 824 2.69      
26 A 410 385 9.89      
27 A 292 274 40.96      

Unscaled Zero Point Vibrational Energy (zpe) 22325.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20955.1 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 MP3/6-31G*
ABC
0.54544 0.22432 0.19364

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.323 0.420 0.000
H2 -1.263 0.976 0.000
N3 0.916 1.166 0.000
C4 -0.323 -0.879 0.754
C5 -0.323 -0.879 -0.754
H6 0.955 1.771 0.818
H7 0.955 1.771 -0.818
H8 -1.228 -1.178 1.273
H9 -1.228 -1.178 -1.273
H10 0.603 -1.146 1.251
H11 0.603 -1.146 -1.251

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.09231.44601.50251.50252.03112.03112.23482.23482.20842.2084
H21.09232.18772.21252.21252.49422.49422.50242.50243.09103.0910
N31.44602.18772.50712.50711.01781.01783.42203.42202.64722.6472
C41.50252.21252.50711.50772.94283.33551.08532.24001.08452.2243
C51.50252.21252.50711.50773.33552.94282.24001.08532.22431.0845
H62.03112.49421.01782.94283.33551.63503.69704.22272.97013.5932
H72.03112.49421.01783.33552.94281.63504.22273.69703.59322.9701
H82.23482.50243.42201.08532.24003.69704.22272.54651.83183.1185
H92.23482.50243.42202.24001.08534.22273.69702.54653.11851.8318
H102.20843.09102.64721.08452.22432.97013.59321.83183.11852.5014
H112.20843.09102.64722.22431.08453.59322.97013.11851.83182.5014

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 109.832 C1 N3 H7 109.832
C1 C4 C5 59.884 C1 C4 H8 118.553
C1 C4 H10 116.291 C1 C5 C4 59.884
C1 C5 H9 118.553 C1 C5 H11 116.291
H2 C1 N3 118.389 H2 C1 C4 116.115
H2 C1 C5 116.115 N3 C1 C4 116.475
N3 C1 C5 116.475 C4 C1 C5 60.232
C4 C5 H9 118.590 C4 C5 H11 117.263
C5 C4 H8 118.590 C5 C4 H10 117.263
H6 N3 H7 106.870 H8 C4 H10 115.168
H9 C5 H11 115.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability