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All results from a given calculation for C3H7N (Cyclopropylamine)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-172.675688
Energy at 298.15K-172.684215
HF Energy-172.080892
Nuclear repulsion energy125.002179
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 CCSD/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' 3483 3289 1.75      
2 A' 3270 3087 18.46      
3 A' 3181 3004 6.23      
4 A' 3114 2941 46.78      
5 A' 1723 1627 18.37      
6 A' 1565 1478 14.20      
7 A' 1463 1382 15.83      
8 A' 1280 1209 0.40      
9 A' 1213 1146 9.82      
10 A' 1109 1047 14.42      
11 A' 1051 992 11.10      
12 A' 914 863 134.49      
13 A' 848 800 15.01      
14 A' 798 754 2.54      
15 A' 419 395 7.14      
16 A" 3569 3370 0.01      
17 A" 3258 3077 0.23      
18 A" 3174 2997 17.48      
19 A" 1503 1419 1.53      
20 A" 1315 1242 1.01      
21 A" 1234 1165 0.10      
22 A" 1172 1107 0.42      
23 A" 1113 1051 1.26      
24 A" 942 890 10.22      
25 A" 872 824 2.70      
26 A" 409 386 10.07      
27 A" 290 274 40.31      

Unscaled Zero Point Vibrational Energy (zpe) 22140.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 20906.9 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 CCSD/6-31G*
ABC
0.54406 0.22394 0.19333

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.312 0.410 0.000
H2 -1.273 0.939 0.000
N3 0.894 1.200 0.000
C4 -0.312 -0.891 0.752
C5 -0.312 -0.891 -0.752
H6 0.931 1.796 0.824
H7 0.931 1.796 -0.824
H8 -1.218 -1.183 1.280
H9 -1.218 -1.183 -1.280
H10 0.603 -1.168 1.268
H11 0.603 -1.168 -1.268

Atom - Atom Distances (Å)
  C1 H2 N3 C4 C5 H6 H7 H8 H9 H10 H11
C11.09671.44211.50231.50232.03632.03632.23502.23502.22182.2218
H21.09672.18242.19902.19902.50422.50422.47852.47853.09313.0931
N31.44212.18242.52842.52841.01761.01763.43203.43202.70242.7024
C41.50232.19902.52841.50412.96143.35391.08832.24381.08702.2355
C51.50232.19902.52841.50413.35392.96142.24381.08832.23551.0870
H62.03632.50421.01762.96143.35391.64823.70154.23323.01513.6431
H72.03632.50421.01763.35392.96141.64824.23323.70153.64313.0151
H82.23502.47853.43201.08832.24383.70154.23322.55971.82143.1323
H92.23502.47853.43202.24381.08834.23323.70152.55973.13231.8214
H102.22183.09312.70241.08702.23553.01513.64311.82143.13232.5370
H112.22183.09312.70242.23551.08703.64313.01513.13231.82142.5370

picture of Cyclopropylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H6 110.577 C1 N3 H7 110.577
C1 C4 C5 59.960 C1 C4 H8 118.375
C1 C4 H10 117.301 C1 C5 C4 59.960
C1 C5 H9 118.375 C1 C5 H11 117.301
H2 C1 N3 117.914 H2 C1 C4 114.681
H2 C1 C5 114.681 N3 C1 C4 118.333
N3 C1 C5 118.333 C4 C1 C5 60.080
C4 C5 H9 119.010 C4 C5 H11 118.365
C5 C4 H8 119.010 C5 C4 H10 118.365
H6 N3 H7 108.167 H8 C4 H10 113.704
H9 C5 H11 113.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability