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: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

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

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-218.302271
Energy at 298.15K-218.310134
HF Energy-218.032973
Nuclear repulsion energy128.333553
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 B2PLYP=FULL/cc-pVTZ
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' 3132 2993 27.14      
2 A' 3069 2934 47.16      
3 A' 3058 2923 27.27      
4 A' 3054 2919 8.48      
5 A' 1540 1472 3.54      
6 A' 1525 1458 3.73      
7 A' 1511 1444 0.60      
8 A' 1444 1380 13.55      
9 A' 1428 1365 0.59      
10 A' 1348 1289 0.57      
11 A' 1151 1100 1.19      
12 A' 1072 1025 82.13      
13 A' 1043 997 31.13      
14 A' 911 871 8.02      
15 A' 454 434 6.22      
16 A' 269 257 3.31      
17 A" 3126 2987 78.42      
18 A" 3106 2969 2.73      
19 A" 3087 2951 4.18      
20 A" 1520 1453 6.87      
21 A" 1333 1275 0.03      
22 A" 1285 1228 0.48      
23 A" 1206 1153 1.48      
24 A" 906 866 1.38      
25 A" 775 741 1.72      
26 A" 234 223 0.00      
27 A" 130 124 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 21358.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 20414.8 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 B2PLYP=FULL/cc-pVTZ
ABC
0.91612 0.12534 0.11746

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.123 -0.777 0.000
C2 0.000 0.727 0.000
C3 -1.459 1.168 0.000
F4 1.464 -1.152 0.000
H5 -0.340 -1.211 0.886
H6 -0.340 -1.211 -0.886
H7 0.515 1.120 -0.876
H8 0.515 1.120 0.876
H9 -1.539 2.252 0.000
H10 -1.984 0.798 -0.880
H11 -1.984 0.798 0.880

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50942.50761.39191.08981.08982.12572.12573.45532.77412.7741
C21.50941.52442.38212.15822.15821.08921.08922.16642.17152.1715
C32.50761.52443.73192.77482.77482.16022.16021.08701.08911.0891
F41.39192.38213.73192.01012.01012.61322.61324.53914.05754.0575
H51.08982.15822.77482.01011.77183.04432.48263.77063.13972.5963
H61.08982.15822.77482.01011.77182.48263.04433.77062.59633.1397
H72.12571.08922.16022.61323.04432.48261.75202.50332.51953.0708
H82.12571.08922.16022.61322.48263.04431.75202.50333.07082.5195
H93.45532.16641.08704.53913.77063.77062.50332.50331.75701.7570
H102.77412.17151.08914.05753.13972.59632.51953.07081.75701.7593
H112.77412.17151.08914.05752.59633.13973.07082.51951.75701.7593

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 111.493 C1 C2 H7 108.693
C1 C2 H8 108.693 C2 C1 F4 110.314
C2 C1 H5 111.243 C2 C1 H6 111.243
C2 C3 H9 111.002 C2 C3 H10 111.285
C2 C3 H11 111.285 C3 C2 H7 110.376
C3 C2 H8 110.376 F4 C1 H5 107.568
F4 C1 H6 107.568 H5 C1 H6 108.760
H7 C2 H8 107.082 H9 C3 H10 107.682
H9 C3 H11 107.682 H10 C3 H11 107.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-218.302704
Energy at 298.15K 
HF Energy-218.033240
Nuclear repulsion energy130.671936
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 B2PLYP=FULL/cc-pVTZ
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 3139 3001 22.39      
2 A 3124 2986 47.69      
3 A 3111 2973 41.01      
4 A 3089 2953 17.87      
5 A 3061 2926 27.69      
6 A 3060 2924 28.37      
7 A 3054 2919 15.01      
8 A 1533 1466 1.57      
9 A 1526 1459 7.60      
10 A 1514 1447 6.05      
11 A 1492 1426 2.47      
12 A 1442 1378 9.15      
13 A 1424 1361 4.53      
14 A 1396 1334 0.18      
15 A 1317 1259 1.19      
16 A 1290 1233 1.21      
17 A 1190 1138 1.55      
18 A 1135 1085 9.59      
19 A 1095 1047 44.99      
20 A 988 944 49.42      
21 A 933 892 3.88      
22 A 885 846 4.04      
23 A 778 743 0.61      
24 A 483 461 4.03      
25 A 319 305 1.12      
26 A 222 212 1.61      
27 A 146 139 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 21371.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 20427.1 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 B2PLYP=FULL/cc-pVTZ
ABC
0.48750 0.17052 0.14401

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.792 0.512 0.300
C2 -0.593 0.652 -0.286
C3 -1.526 -0.482 0.118
F4 1.396 -0.653 -0.171
H5 1.431 1.346 0.019
H6 0.756 0.440 1.387
H7 -0.506 0.703 -1.371
H8 -0.995 1.611 0.043
H9 -2.508 -0.362 -0.332
H10 -1.123 -1.441 -0.197
H11 -1.655 -0.513 1.200

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50972.52791.39451.08841.09002.12462.11343.47142.77982.8012
C21.50971.52332.38112.16122.15941.08981.09132.16782.16112.1666
C32.52791.52332.94063.47802.76882.15912.16091.08741.08691.0894
F41.39452.38112.94062.00862.00862.62563.29993.91772.63923.3479
H51.08842.16123.47802.00861.77482.46972.44104.30813.78693.7920
H61.09002.15942.76882.00861.77483.04472.49853.77543.09532.5996
H72.12461.08982.15912.62562.46973.04471.75122.49402.52063.0672
H82.11341.09132.16093.29992.44102.49851.75122.51493.06452.5070
H93.47142.16781.08743.91774.30813.77542.49402.51491.76071.7599
H102.77982.16111.08692.63923.78693.09532.52063.06451.76071.7596
H112.80122.16661.08943.34793.79202.59963.06722.50701.75991.7596

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 112.915 C1 C2 H7 108.556
C1 C2 H8 107.607 C2 C1 F4 110.083
C2 C1 H5 111.551 C2 C1 H6 111.309
C2 C3 H9 111.169 C2 C3 H10 110.659
C2 C3 H11 110.954 C3 C2 H7 110.336
C3 C2 H8 110.383 F4 C1 H5 107.349
F4 C1 H6 107.257 H5 C1 H6 109.119
H7 C2 H8 106.818 H9 C3 H10 108.139
H9 C3 H11 107.886 H10 C3 H11 107.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability