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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -429.514162 |
Energy at 298.15K | -429.518841 |
Nuclear repulsion energy | 340.757635 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3255 | 3081 | 0.00 | |||
2 | Ag | 1724 | 1632 | 0.00 | |||
3 | Ag | 1334 | 1262 | 0.00 | |||
4 | Ag | 1193 | 1129 | 0.00 | |||
5 | Ag | 888 | 841 | 0.00 | |||
6 | Ag | 460 | 435 | 0.00 | |||
7 | Au | 911 | 863 | 0.00 | |||
8 | Au | 424 | 401 | 0.00 | |||
9 | B1g | 814 | 771 | 0.00 | |||
10 | B1u | 3241 | 3068 | 4.36 | |||
11 | B1u | 1601 | 1516 | 245.58 | |||
12 | B1u | 1279 | 1211 | 137.14 | |||
13 | B1u | 1051 | 995 | 4.12 | |||
14 | B1u | 761 | 720 | 48.46 | |||
15 | B2g | 868 | 821 | 0.00 | |||
16 | B2g | 566 | 536 | 0.00 | |||
17 | B2g | 376 | 356 | 0.00 | |||
18 | B2u | 3254 | 3080 | 1.23 | |||
19 | B2u | 1486 | 1407 | 0.19 | |||
20 | B2u | 1312 | 1242 | 1.72 | |||
21 | B2u | 1132 | 1072 | 12.87 | |||
22 | B2u | 351 | 332 | 5.53 | |||
23 | B3g | 3243 | 3069 | 0.00 | |||
24 | B3g | 1712 | 1620 | 0.00 | |||
25 | B3g | 1327 | 1256 | 0.00 | |||
26 | B3g | 656 | 621 | 0.00 | |||
27 | B3g | 449 | 425 | 0.00 | |||
28 | B3u | 830 | 786 | 96.65 | |||
29 | B3u | 509 | 482 | 7.80 | |||
30 | B3u | 163 | 154 | 1.97 |
A | B | C |
---|---|---|
0.18819 | 0.04734 | 0.03782 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.367 |
C2 | 0.000 | 0.000 | -1.367 |
C3 | 0.000 | 1.217 | 0.697 |
C4 | 0.000 | -1.217 | 0.697 |
C5 | 0.000 | -1.217 | -0.697 |
C6 | 0.000 | 1.217 | -0.697 |
F7 | 0.000 | 0.000 | 2.722 |
F8 | 0.000 | 0.000 | -2.722 |
H9 | 0.000 | 2.144 | 1.264 |
H10 | 0.000 | -2.144 | 1.264 |
H11 | 0.000 | -2.144 | -1.264 |
H12 | 0.000 | 2.144 | -1.264 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7345 | 1.3888 | 1.3888 | 2.3965 | 2.3965 | 1.3544 | 4.0889 | 2.1461 | 2.1461 | 3.3941 | 3.3941 | C2 | 2.7345 | 2.3965 | 2.3965 | 1.3888 | 1.3888 | 4.0889 | 1.3544 | 3.3941 | 3.3941 | 2.1461 | 2.1461 | C3 | 1.3888 | 2.3965 | 2.4334 | 2.8048 | 1.3949 | 2.3617 | 3.6291 | 1.0865 | 3.4077 | 3.8910 | 2.1697 | C4 | 1.3888 | 2.3965 | 2.4334 | 1.3949 | 2.8048 | 2.3617 | 3.6291 | 3.4077 | 1.0865 | 2.1697 | 3.8910 | C5 | 2.3965 | 1.3888 | 2.8048 | 1.3949 | 2.4334 | 3.6291 | 2.3617 | 3.8910 | 2.1697 | 1.0865 | 3.4077 | C6 | 2.3965 | 1.3888 | 1.3949 | 2.8048 | 2.4334 | 3.6291 | 2.3617 | 2.1697 | 3.8910 | 3.4077 | 1.0865 | F7 | 1.3544 | 4.0889 | 2.3617 | 2.3617 | 3.6291 | 3.6291 | 5.4433 | 2.5921 | 2.5921 | 4.5258 | 4.5258 | F8 | 4.0889 | 1.3544 | 3.6291 | 3.6291 | 2.3617 | 2.3617 | 5.4433 | 4.5258 | 4.5258 | 2.5921 | 2.5921 | H9 | 2.1461 | 3.3941 | 1.0865 | 3.4077 | 3.8910 | 2.1697 | 2.5921 | 4.5258 | 4.2872 | 4.9773 | 2.5285 | H10 | 2.1461 | 3.3941 | 3.4077 | 1.0865 | 2.1697 | 3.8910 | 2.5921 | 4.5258 | 4.2872 | 2.5285 | 4.9773 | H11 | 3.3941 | 2.1461 | 3.8910 | 2.1697 | 1.0865 | 3.4077 | 4.5258 | 2.5921 | 4.9773 | 2.5285 | 4.2872 | H12 | 3.3941 | 2.1461 | 2.1697 | 3.8910 | 3.4077 | 1.0865 | 4.5258 | 2.5921 | 2.5285 | 4.9773 | 4.2872 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.832 | C1 | C3 | H9 | 119.723 | |
C1 | C4 | C5 | 118.832 | C1 | C4 | H10 | 119.723 | |
C2 | C5 | C4 | 118.832 | C2 | C5 | H11 | 119.723 | |
C2 | C6 | C3 | 118.832 | C2 | C6 | H12 | 119.723 | |
C3 | C1 | C4 | 122.336 | C3 | C1 | F7 | 118.832 | |
C3 | C6 | H12 | 121.445 | C4 | C1 | F7 | 118.832 | |
C4 | C5 | H11 | 121.445 | C5 | C2 | C6 | 122.336 | |
C5 | C2 | F8 | 118.832 | C5 | C4 | H10 | 121.445 | |
C6 | C2 | F8 | 118.832 | C6 | C3 | H9 | 121.445 |