return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-214.507800
Energy at 298.15K-214.515492
HF Energy-214.331099
Nuclear repulsion energy125.426728
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3557 3161 2.57      
2 A' 3410 3031 3.78      
3 A' 3376 3001 2.99      
4 A' 3333 2963 12.30      
5 A' 1744 1550 0.59      
6 A' 1727 1535 0.61      
7 A' 1711 1521 0.16      
8 A' 1625 1445 1.76      
9 A' 1602 1424 5.55      
10 A' 1481 1316 17.45      
11 A' 1275 1133 4.44      
12 A' 1226 1090 2.32      
13 A' 1159 1030 0.36      
14 A' 992 882 4.75      
15 A' 460 409 1.48      
16 A' 284 253 0.86      
17 A" 3555 3160 4.36      
18 A" 3524 3132 3.01      
19 A" 3440 3058 12.45      
20 A" 1736 1543 1.81      
21 A" 1455 1293 0.00      
22 A" 1405 1249 1.09      
23 A" 1288 1145 3.02      
24 A" 988 879 1.84      
25 A" 819 728 1.35      
26 A" 233 207 0.00      
27 A" 112 99 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 23757.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21118.3 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=FULL/STO-3G
ABC
0.87654 0.11896 0.11146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.144 -0.804 0.000
C2 0.000 0.762 0.000
C3 -1.495 1.198 0.000
F4 1.492 -1.195 0.000
H5 -0.370 -1.221 0.900
H6 -0.370 -1.221 -0.900
H7 0.511 1.170 -0.892
H8 0.511 1.170 0.892
H9 -1.578 2.298 0.000
H10 -2.015 0.812 -0.894
H11 -2.015 0.812 0.894

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.57212.58751.40381.11741.11742.19702.19703.54782.84112.8411
C21.57211.55762.46112.20872.20871.10621.10622.20232.20462.2046
C32.58751.55763.82802.81542.81542.19592.19591.10311.10341.1034
F41.40382.46113.82802.06892.06892.71182.71184.65084.13874.1387
H51.11742.20872.81542.06891.79923.11542.54883.82783.17102.6150
H61.11742.20872.81542.06891.79922.54883.11543.82782.61503.1710
H72.19701.10622.19592.71183.11542.54881.78392.53612.55103.1140
H82.19701.10622.19592.71182.54883.11541.78392.53613.11402.5510
H93.54782.20231.10314.65083.82783.82782.53612.53611.78801.7880
H102.84112.20461.10344.13873.17102.61502.55103.11401.78801.7879
H112.84112.20461.10344.13872.61503.17103.11402.55101.78801.7879

picture of 1-Fluoropropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.532 C1 C2 H7 108.983
C1 C2 H8 108.983 C2 C1 F4 111.462
C2 C1 H5 109.251 C2 C1 H6 109.251
C2 C3 H9 110.567 C2 C3 H10 110.729
C2 C3 H11 110.729 C3 C2 H7 109.887
C3 C2 H8 109.887 F4 C1 H5 109.769
F4 C1 H6 109.769 H5 C1 H6 107.241
H7 C2 H8 107.473 H9 C3 H10 108.251
H9 C3 H11 108.251 H10 C3 H11 108.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-214.507742
Energy at 298.15K 
HF Energy-214.331105
Nuclear repulsion energy127.753515
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3558 3163 2.53      
2 A 3556 3161 3.68      
3 A 3524 3132 2.47      
4 A 3440 3058 14.07      
5 A 3409 3031 2.28      
6 A 3376 3001 3.02      
7 A 3333 2962 12.80      
8 A 1741 1548 1.06      
9 A 1734 1541 1.49      
10 A 1720 1529 0.97      
11 A 1705 1516 0.12      
12 A 1625 1444 0.34      
13 A 1583 1407 14.64      
14 A 1543 1372 10.52      
15 A 1436 1276 0.96      
16 A 1392 1238 2.38      
17 A 1291 1147 4.52      
18 A 1269 1128 2.22      
19 A 1215 1080 4.79      
20 A 1112 989 2.30      
21 A 1015 902 1.90      
22 A 953 847 1.55      
23 A 851 756 1.85      
24 A 497 441 0.94      
25 A 310 276 0.47      
26 A 210 186 0.33      
27 A 119 106 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 23757.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21118.0 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=FULL/STO-3G
ABC
0.46886 0.16162 0.13656

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.823 0.510 0.298
C2 -0.627 0.674 -0.288
C3 -1.560 -0.504 0.122
F4 1.439 -0.659 -0.175
H5 1.437 1.401 0.015
H6 0.769 0.483 1.413
H7 -0.563 0.733 -1.391
H8 -1.042 1.632 0.075
H9 -2.561 -0.382 -0.325
H10 -1.140 -1.465 -0.221
H11 -1.672 -0.549 1.219

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.57222.59551.40381.11751.11742.19632.18803.55432.83312.8633
C21.57221.55782.46122.20852.20871.10631.10602.20382.20102.2047
C32.59551.55783.01733.55202.83922.19382.19881.10321.10331.1034
F41.40382.46123.01732.06862.06812.72533.38684.01212.70283.4113
H51.11752.20853.55202.06861.80082.53472.49024.39003.86133.8621
H61.11742.20872.83922.06811.80083.11482.52783.85393.17962.6572
H72.19631.10632.19382.72532.53473.11481.78572.52372.55593.1121
H82.18801.10602.19883.38682.49022.52781.78572.55433.11332.5423
H93.55432.20381.10324.01214.39003.85392.52372.55431.78911.7888
H102.83312.20101.10332.70283.86133.17962.55593.11331.78911.7879
H112.86332.20471.10343.41133.86212.65723.11212.54231.78881.7879

picture of 1-Fluoropropane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.041 C1 C2 H7 108.926
C1 C2 H8 108.305 C2 C1 F4 111.466
C2 C1 H5 109.228 C2 C1 H6 109.244
C2 C3 H9 110.667 C2 C3 H10 110.436
C2 C3 H11 110.722 C3 C2 H7 109.704
C3 C2 H8 110.111 F4 C1 H5 109.744
F4 C1 H6 109.699 H5 C1 H6 107.367
H7 C2 H8 107.639 H9 C3 H10 108.363
H9 C3 H11 108.327 H10 C3 H11 108.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability