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All results from a given calculation for C5H8 (Cyclobutane, methylene-)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-32.635188
Energy at 298.15K-32.643562
HF Energy-32.032031
Nuclear repulsion energy89.742112
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 MP2/CEP-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' 3200 3038 60.55      
2 A' 3182 3021 9.65      
3 A' 3166 3006 12.80      
4 A' 3114 2957 49.79      
5 A' 3096 2939 10.79      
6 A' 1754 1665 14.28      
7 A' 1535 1457 0.00      
8 A' 1503 1427 3.55      
9 A' 1450 1376 0.67      
10 A' 1276 1211 0.33      
11 A' 1227 1165 0.11      
12 A' 1034 982 0.44      
13 A' 983 933 1.08      
14 A' 904 858 0.97      
15 A' 811 770 77.18      
16 A' 752 714 3.98      
17 A' 655 622 2.11      
18 A' 340 323 5.69      
19 A' 127 120 0.33      
20 A" 3273 3107 14.02      
21 A" 3176 3015 9.76      
22 A" 3095 2938 57.63      
23 A" 1498 1422 3.76      
24 A" 1291 1225 0.16      
25 A" 1260 1196 0.65      
26 A" 1207 1146 0.37      
27 A" 1191 1131 5.32      
28 A" 1054 1000 0.20      
29 A" 948 900 2.30      
30 A" 909 863 0.64      
31 A" 813 772 0.74      
32 A" 650 617 0.33      
33 A" 337 320 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 25402.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 24117.5 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 MP2/CEP-31G*
ABC
0.33482 0.15034 0.11398

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.243 -0.417 1.103
C2 0.243 -0.417 -1.103
C3 0.000 0.625 0.000
C4 0.012 -1.516 0.000
C5 -0.496 1.899 0.000
H6 -0.436 -0.405 1.973
H7 -0.436 -0.405 -1.973
H8 1.292 -0.414 1.452
H9 1.292 -0.414 -1.452
H10 -0.694 2.427 0.940
H11 -0.694 2.427 -0.940
H12 0.701 -2.378 0.000
H13 -1.032 -1.874 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C12.20541.53651.57372.66951.10343.14951.10592.76172.99913.62502.29552.2273
C22.20541.53651.57372.66953.14951.10342.76171.10593.62502.99912.29552.2273
C31.53651.53652.14081.36732.26752.26752.20352.20352.14802.14803.08332.7029
C41.57371.57372.14083.45242.30812.30812.22752.22754.11484.11481.10321.1032
C52.66952.66951.36733.45243.03343.03343.26403.26401.09631.09634.44093.8100
H61.10343.14952.26752.30813.03343.94561.80463.83583.02544.07073.01282.5307
H73.14951.10342.26752.30813.03343.94563.83581.80464.07073.02543.01282.5307
H81.10592.76172.20352.22753.26401.80463.83582.90373.50374.21132.51313.1047
H92.76171.10592.20352.22753.26403.83581.80462.90374.21133.50372.51313.1047
H102.99913.62502.14804.11481.09633.02544.07073.50374.21131.88005.09094.4153
H113.62502.99912.14804.11481.09634.07073.02544.21133.50371.88005.09094.4153
H122.29552.29553.08331.10324.44093.01283.01282.51312.51315.09095.09091.8043
H132.22732.22732.70291.10323.81002.53072.53073.10473.10474.41534.41531.8043

picture of Cyclobutane, methylene- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C2 91.728 C1 C3 C5 133.573
C1 C4 C2 88.969 C1 C4 H12 116.996
C1 C4 H13 111.403 C2 C3 C5 133.573
C2 C4 H12 116.996 C2 C4 H13 111.403
C3 C1 C4 86.990 C3 C1 H6 117.456
C3 C1 H8 111.978 C3 C2 C4 86.990
C3 C2 H7 117.456 C3 C2 H9 111.978
C3 C5 H10 120.968 C3 C5 H11 120.968
C4 C1 H6 118.058 C4 C1 H8 111.262
C4 C2 H7 118.058 C4 C2 H9 111.262
H6 C1 H8 109.536 H7 C2 H9 109.536
H10 C5 H11 118.057 H12 C4 H13 109.723
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability