Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -330.554405 |
Energy at 298.15K | -330.559707 |
HF Energy | -329.551312 |
Nuclear repulsion energy | 267.762475 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3218 | 3072 | ||||
2 | A1 | 3204 | 3060 | ||||
3 | A1 | 3182 | 3038 | ||||
4 | A1 | 1659 | 1584 | ||||
5 | A1 | 1541 | 1472 | ||||
6 | A1 | 1270 | 1213 | ||||
7 | A1 | 1192 | 1138 | ||||
8 | A1 | 1044 | 997 | ||||
9 | A1 | 1016 | 970 | ||||
10 | A1 | 820 | 783 | ||||
11 | A1 | 518 | 495 | ||||
12 | A2 | 886 | 846 | ||||
13 | A2 | 804 | 768 | ||||
14 | A2 | 404 | 386 | ||||
15 | B1 | 882 | 842 | ||||
16 | B1 | 839 | 801 | ||||
17 | B1 | 735 | 702 | ||||
18 | B1 | 528 | 504 | ||||
19 | B1 | 479 | 457 | ||||
20 | B1 | 233 | 223 | ||||
21 | B2 | 3217 | 3071 | ||||
22 | B2 | 3191 | 3047 | ||||
23 | B2 | 1659 | 1584 | ||||
24 | B2 | 1497 | 1429 | ||||
25 | B2 | 1377 | 1314 | ||||
26 | B2 | 1330 | 1270 | ||||
27 | B2 | 1197 | 1143 | ||||
28 | B2 | 1099 | 1049 | ||||
29 | B2 | 621 | 593 | ||||
30 | B2 | 398 | 380 |
A | B | C |
---|---|---|
0.18735 | 0.08462 | 0.05829 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | 2.294 |
C2 | 0.000 | 0.000 | 0.931 |
C3 | 0.000 | 1.223 | 0.261 |
C4 | 0.000 | -1.223 | 0.261 |
C5 | 0.000 | 1.214 | -1.140 |
C6 | 0.000 | -1.214 | -1.140 |
C7 | 0.000 | 0.000 | -1.842 |
H8 | 0.000 | 2.151 | 0.832 |
H9 | 0.000 | -2.151 | 0.832 |
H10 | 0.000 | 2.160 | -1.682 |
H11 | 0.000 | -2.160 | -1.682 |
H12 | 0.000 | 0.000 | -2.933 |
F1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
F1 | 1.3625 | 2.3722 | 2.3722 | 3.6419 | 3.6419 | 4.1363 | 2.6003 | 2.6003 | 4.5247 | 4.5247 | 5.2264 | C2 | 1.3625 | 1.3947 | 1.3947 | 2.4006 | 2.4006 | 2.7738 | 2.1530 | 2.1530 | 3.3904 | 3.3904 | 3.8639 | C3 | 2.3722 | 1.3947 | 2.4465 | 1.4014 | 2.8110 | 2.4336 | 1.0891 | 3.4219 | 2.1574 | 3.9015 | 3.4202 | C4 | 2.3722 | 1.3947 | 2.4465 | 2.8110 | 1.4014 | 2.4336 | 3.4219 | 1.0891 | 3.9015 | 2.1574 | 3.4202 | C5 | 3.6419 | 2.4006 | 1.4014 | 2.8110 | 2.4270 | 1.4022 | 2.1836 | 3.8997 | 1.0906 | 3.4166 | 2.1647 | C6 | 3.6419 | 2.4006 | 2.8110 | 1.4014 | 2.4270 | 1.4022 | 3.8997 | 2.1836 | 3.4166 | 1.0906 | 2.1647 | C7 | 4.1363 | 2.7738 | 2.4336 | 2.4336 | 1.4022 | 1.4022 | 3.4322 | 3.4322 | 2.1657 | 2.1657 | 1.0901 | H8 | 2.6003 | 2.1530 | 1.0891 | 3.4219 | 2.1836 | 3.8997 | 3.4322 | 4.3014 | 2.5144 | 4.9903 | 4.3359 | H9 | 2.6003 | 2.1530 | 3.4219 | 1.0891 | 3.8997 | 2.1836 | 3.4322 | 4.3014 | 4.9903 | 2.5144 | 4.3359 | H10 | 4.5247 | 3.3904 | 2.1574 | 3.9015 | 1.0906 | 3.4166 | 2.1657 | 2.5144 | 4.9903 | 4.3196 | 2.4957 | H11 | 4.5247 | 3.3904 | 3.9015 | 2.1574 | 3.4166 | 1.0906 | 2.1657 | 4.9903 | 2.5144 | 4.3196 | 2.4957 | H12 | 5.2264 | 3.8639 | 3.4202 | 3.4202 | 2.1647 | 2.1647 | 1.0901 | 4.3359 | 4.3359 | 2.4957 | 2.4957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | C2 | C3 | 118.709 | F1 | C2 | C4 | 118.709 | |
C2 | C3 | C5 | 118.311 | C2 | C3 | H8 | 119.676 | |
C2 | C4 | C6 | 118.311 | C2 | C4 | H9 | 119.676 | |
C3 | C2 | C4 | 122.583 | C3 | C5 | C7 | 120.463 | |
C3 | C5 | H10 | 119.410 | C4 | C6 | C7 | 120.463 | |
C4 | C6 | H11 | 119.410 | C5 | C3 | H8 | 122.013 | |
C5 | C7 | C6 | 119.869 | C5 | C7 | H12 | 120.065 | |
C6 | C4 | H9 | 122.013 | C6 | C7 | H12 | 120.065 | |
C7 | C5 | H10 | 120.127 | C7 | C6 | H11 | 120.127 |