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

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-307.743717
Energy at 298.15K-307.753006
HF Energy-307.743717
Nuclear repulsion energy237.791291
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 TPSSh/6-31+G**
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 3723 3583 52.25      
2 A 3135 3017 29.01      
3 A 3118 3001 37.85      
4 A 3112 2996 38.34      
5 A 3087 2972 0.07      
6 A 3062 2947 26.17      
7 A 3048 2934 9.42      
8 A 3038 2925 32.49      
9 A 1802 1734 355.25      
10 A 1526 1469 5.93      
11 A 1519 1462 8.15      
12 A 1513 1456 1.19      
13 A 1493 1437 5.25      
14 A 1428 1374 1.71      
15 A 1381 1329 11.79      
16 A 1358 1307 64.22      
17 A 1327 1277 8.93      
18 A 1294 1245 7.35      
19 A 1257 1210 4.12      
20 A 1196 1151 128.35      
21 A 1112 1070 6.30      
22 A 1073 1033 111.83      
23 A 1043 1004 5.68      
24 A 915 881 1.56      
25 A 887 854 2.35      
26 A 867 834 10.96      
27 A 750 722 8.01      
28 A 719 692 40.87      
29 A 620 597 78.60      
30 A 566 545 45.90      
31 A 417 401 3.16      
32 A 323 311 1.20      
33 A 242 233 0.04      
34 A 181 174 0.09      
35 A 91 88 0.32      
36 A 28 27 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 26125.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 25145.9 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 TPSSh/6-31+G**
ABC
0.27251 0.06138 0.05477

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

Point Group is C1

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