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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-304.822463
Energy at 298.15K-304.831914
HF Energy-304.169043
Nuclear repulsion energy235.900221
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 QCISD/3-21G
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 3493 3386 9.94      
2 A 3121 3025 27.95      
3 A 3101 3005 2.37      
4 A 3089 2994 31.10      
5 A 3078 2983 15.36      
6 A 3050 2956 14.73      
7 A 3037 2943 5.71      
8 A 3021 2928 19.07      
9 A 1769 1715 173.26      
10 A 1582 1533 5.97      
11 A 1578 1529 6.81      
12 A 1573 1525 1.54      
13 A 1546 1499 4.45      
14 A 1477 1431 3.38      
15 A 1417 1373 1.29      
16 A 1402 1359 24.90      
17 A 1362 1320 3.31      
18 A 1347 1305 1.24      
19 A 1309 1269 1.55      
20 A 1204 1167 68.77      
21 A 1145 1110 13.96      
22 A 1081 1048 160.99      
23 A 1017 986 12.88      
24 A 921 893 5.43      
25 A 910 882 1.11      
26 A 843 817 13.92      
27 A 770 746 5.87      
28 A 688 667 63.72      
29 A 605 587 97.23      
30 A 561 543 51.21      
31 A 421 408 2.44      
32 A 342 332 1.78      
33 A 248 240 0.04      
34 A 201 195 0.10      
35 A 100 97 0.07      
36 A 65 63 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 26237.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 25429.2 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 QCISD/3-21G
ABC
0.27125 0.06129 0.05374

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.200 -0.166 0.061
C2 -0.228 -0.531 0.435
C3 -1.262 0.296 -0.384
C4 -2.720 -0.076 0.004
O5 1.373 1.220 0.155
O6 2.113 -0.919 -0.281
H7 -0.353 -1.607 0.258
H8 -0.369 -0.326 1.507
H9 -1.105 0.107 -1.457
H10 -1.072 1.360 -0.201
H11 -3.439 0.516 -0.579
H12 -2.910 -1.142 -0.187
H13 -2.893 0.121 1.073
H14 2.311 1.430 -0.106

Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52052.54473.92141.40031.23172.12762.14012.77342.75034.73304.23194.22661.9515
C21.52051.55742.56982.38892.47841.09701.10082.18102.16713.52722.82072.81763.2529
C32.54471.55741.55332.84393.58922.20402.18181.10091.09692.19682.19582.19383.7591
C43.92142.56981.55334.29534.91442.82982.80122.18552.19511.09941.10011.10035.2522
O51.40032.38892.84394.29532.30523.31362.69333.15822.47474.91834.90304.50010.9959
O61.23172.47843.58924.91442.30522.61673.11623.57693.91815.74305.02935.28972.3635
H72.12761.09702.20402.82983.31362.61671.78902.53813.08723.83812.63663.17814.0557
H82.14011.10082.18182.80122.69333.11621.78903.08462.50103.80643.16142.60013.5868
H92.77342.18101.10092.18553.15823.57692.53813.08461.77502.52742.53593.09823.9043
H102.75032.16711.09692.19512.47473.91813.08722.50101.77502.54153.10492.54443.3853
H114.73303.52722.19681.09944.91835.74303.83813.80642.52742.54151.78431.78425.8416
H124.23192.82072.19581.10014.90305.02932.63663.16142.53593.10491.78431.78445.8206
H134.22662.81762.19381.10034.50015.28973.17812.60013.09822.54441.78421.78445.4941
H141.95153.25293.75915.25220.99592.36354.05573.58683.90433.38535.84165.82065.4941

picture of Butanoic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.537 C1 C2 H7 107.645
C1 C2 H8 108.402 C1 O5 H14 107.870
C2 C1 O5 109.682 C2 C1 O6 128.155
C2 C3 C4 111.406 C2 C3 H9 109.048
C2 C3 H10 108.212 C3 C2 H7 111.076
C3 C2 H8 109.127 C3 C4 H11 110.657
C3 C4 H12 110.531 C3 C4 H13 110.363
C4 C3 H9 109.678 C4 C3 H10 110.669
O5 C1 O6 122.163 H7 C2 H8 108.982
H9 C3 H10 107.734 H11 C4 H12 108.429
H11 C4 H13 108.413 H12 C4 H13 108.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability