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 | -232.631856 |
Energy at 298.15K | -232.639954 |
HF Energy | -231.768446 |
Nuclear repulsion energy | 219.477526 |
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 | 3088 | 2934 | 0.00 | |||
2 | Ag | 1704 | 1619 | 0.00 | |||
3 | Ag | 1498 | 1423 | 0.00 | |||
4 | Ag | 1211 | 1151 | 0.00 | |||
5 | Ag | 895 | 851 | 0.00 | |||
6 | Ag | 685 | 651 | 0.00 | |||
7 | Au | 3140 | 2984 | 0.00 | |||
8 | Au | 1147 | 1090 | 0.00 | |||
9 | Au | 993 | 944 | 0.00 | |||
10 | Au | 187 | 177 | 0.00 | |||
11 | B1g | 3081 | 2928 | 0.00 | |||
12 | B1g | 1477 | 1404 | 0.00 | |||
13 | B1g | 1279 | 1216 | 0.00 | |||
14 | B1g | 1133 | 1076 | 0.00 | |||
15 | B1g | 792 | 752 | 0.00 | |||
16 | B1u | 3154 | 2997 | 96.71 | |||
17 | B1u | 1090 | 1036 | 2.38 | |||
18 | B1u | 824 | 783 | 0.06 | |||
19 | B1u | 54 | 51 | 14.96 | |||
20 | B2g | 3155 | 2998 | 0.00 | |||
21 | B2g | 1057 | 1004 | 0.00 | |||
22 | B2g | 752 | 714 | 0.00 | |||
23 | B2u | 3083 | 2929 | 78.79 | |||
24 | B2u | 1480 | 1406 | 0.39 | |||
25 | B2u | 1211 | 1150 | 14.56 | |||
26 | B2u | 896 | 851 | 0.20 | |||
27 | B2u | 385 | 366 | 7.36 | |||
28 | B3g | 3141 | 2985 | 0.00 | |||
29 | B3g | 1164 | 1106 | 0.00 | |||
30 | B3g | 1011 | 960 | 0.00 | |||
31 | B3g | 283 | 269 | 0.00 | |||
32 | B3u | 3085 | 2931 | 137.53 | |||
33 | B3u | 1499 | 1425 | 2.64 | |||
34 | B3u | 1289 | 1225 | 1.16 | |||
35 | B3u | 1201 | 1141 | 0.23 | |||
36 | B3u | 837 | 795 | 0.02 |
A | B | C |
---|---|---|
0.27893 | 0.11256 | 0.08542 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 0.000 |
C2 | 0.000 | -0.665 | 0.000 |
C3 | 1.527 | -0.801 | 0.000 |
C4 | 1.527 | 0.801 | 0.000 |
C5 | -1.527 | 0.801 | 0.000 |
C6 | -1.527 | -0.801 | 0.000 |
H7 | -1.975 | -1.249 | 0.893 |
H8 | -1.975 | -1.249 | -0.893 |
H9 | -1.975 | 1.249 | 0.893 |
H10 | -1.975 | 1.249 | -0.893 |
H11 | 1.975 | -1.249 | 0.893 |
H12 | 1.975 | -1.249 | -0.893 |
H13 | 1.975 | 1.249 | 0.893 |
H14 | 1.975 | 1.249 | -0.893 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3304 | 2.1168 | 1.5328 | 1.5328 | 2.1168 | 2.8919 | 2.8919 | 2.2449 | 2.2449 | 2.8919 | 2.8919 | 2.2449 | 2.2449 | C2 | 1.3304 | 1.5328 | 2.1168 | 2.1168 | 1.5328 | 2.2449 | 2.2449 | 2.8919 | 2.8919 | 2.2449 | 2.2449 | 2.8919 | 2.8919 | C3 | 2.1168 | 1.5328 | 1.6023 | 3.4483 | 3.0535 | 3.6415 | 3.6415 | 4.1549 | 4.1549 | 1.0952 | 1.0952 | 2.2808 | 2.2808 | C4 | 1.5328 | 2.1168 | 1.6023 | 3.0535 | 3.4483 | 4.1549 | 4.1549 | 3.6415 | 3.6415 | 2.2808 | 2.2808 | 1.0952 | 1.0952 | C5 | 1.5328 | 2.1168 | 3.4483 | 3.0535 | 1.6023 | 2.2808 | 2.2808 | 1.0952 | 1.0952 | 4.1549 | 4.1549 | 3.6415 | 3.6415 | C6 | 2.1168 | 1.5328 | 3.0535 | 3.4483 | 1.6023 | 1.0952 | 1.0952 | 2.2808 | 2.2808 | 3.6415 | 3.6415 | 4.1549 | 4.1549 | H7 | 2.8919 | 2.2449 | 3.6415 | 4.1549 | 2.2808 | 1.0952 | 1.7863 | 2.4982 | 3.0711 | 3.9501 | 4.3352 | 4.6738 | 5.0035 | H8 | 2.8919 | 2.2449 | 3.6415 | 4.1549 | 2.2808 | 1.0952 | 1.7863 | 3.0711 | 2.4982 | 4.3352 | 3.9501 | 5.0035 | 4.6738 | H9 | 2.2449 | 2.8919 | 4.1549 | 3.6415 | 1.0952 | 2.2808 | 2.4982 | 3.0711 | 1.7863 | 4.6738 | 5.0035 | 3.9501 | 4.3352 | H10 | 2.2449 | 2.8919 | 4.1549 | 3.6415 | 1.0952 | 2.2808 | 3.0711 | 2.4982 | 1.7863 | 5.0035 | 4.6738 | 4.3352 | 3.9501 | H11 | 2.8919 | 2.2449 | 1.0952 | 2.2808 | 4.1549 | 3.6415 | 3.9501 | 4.3352 | 4.6738 | 5.0035 | 1.7863 | 2.4982 | 3.0711 | H12 | 2.8919 | 2.2449 | 1.0952 | 2.2808 | 4.1549 | 3.6415 | 4.3352 | 3.9501 | 5.0035 | 4.6738 | 1.7863 | 3.0711 | 2.4982 | H13 | 2.2449 | 2.8919 | 2.2808 | 1.0952 | 3.6415 | 4.1549 | 4.6738 | 5.0035 | 3.9501 | 4.3352 | 2.4982 | 3.0711 | 1.7863 | H14 | 2.2449 | 2.8919 | 2.2808 | 1.0952 | 3.6415 | 4.1549 | 5.0035 | 4.6738 | 4.3352 | 3.9501 | 3.0711 | 2.4982 | 1.7863 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 95.088 | C1 | C2 | C6 | 95.088 | |
C1 | C4 | C3 | 84.912 | C1 | C4 | H13 | 116.361 | |
C1 | C4 | H14 | 116.361 | C1 | C5 | C6 | 84.912 | |
C1 | C5 | H9 | 116.361 | C1 | C5 | H10 | 116.361 | |
C2 | C1 | C4 | 95.088 | C2 | C1 | C5 | 95.088 | |
C2 | C3 | C4 | 84.912 | C2 | C3 | H11 | 116.361 | |
C2 | C3 | H12 | 116.361 | C2 | C6 | C5 | 84.912 | |
C2 | C6 | H7 | 116.361 | C2 | C6 | H8 | 116.361 | |
C3 | C2 | C6 | 169.823 | C3 | C4 | H13 | 114.144 | |
C3 | C4 | H14 | 114.144 | C4 | C1 | C5 | 169.823 | |
C4 | C3 | H11 | 114.144 | C4 | C3 | H12 | 114.144 | |
C5 | C6 | H7 | 114.144 | C5 | C6 | H8 | 114.144 | |
C6 | C5 | H9 | 114.144 | C6 | C5 | H10 | 114.144 | |
H7 | C6 | H8 | 109.283 | H9 | C5 | H10 | 109.283 | |
H11 | C3 | H12 | 109.283 | H13 | C4 | H14 | 109.283 |