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 | -445.742407 |
Energy at 298.15K | -445.740284 |
HF Energy | -444.669638 |
Nuclear repulsion energy | 368.339253 |
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 | 2057 | 1954 | 0.00 | |||
2 | Ag | 1568 | 1490 | 0.00 | |||
3 | Ag | 589 | 559 | 0.00 | |||
4 | Ag | 528 | 502 | 0.00 | |||
5 | Ag | 114 | 108 | 0.00 | |||
6 | Au | 376 | 357 | 0.00 | |||
7 | Au | 72 | 69 | 0.00 | |||
8 | B1g | 307 | 291 | 0.00 | |||
9 | B1u | 2072 | 1969 | 40.49 | |||
10 | B1u | 946 | 899 | 15.47 | |||
11 | B1u | 581 | 552 | 0.76 | |||
12 | B1u | 145 | 138 | 13.04 | |||
13 | B2g | 607 | 577 | 0.00 | |||
14 | B2g | 217 | 207 | 0.00 | |||
15 | B2u | 2076 | 1972 | 82.51 | |||
16 | B2u | 1127 | 1071 | 17.36 | |||
17 | B2u | 420 | 399 | 0.61 | |||
18 | B2u | 102 | 97 | 2.77 | |||
19 | B3g | 2068 | 1965 | 0.00 | |||
20 | B3g | 1273 | 1210 | 0.00 | |||
21 | B3g | 513 | 487 | 0.00 | |||
22 | B3g | 243 | 231 | 0.00 | |||
23 | B3u | 549 | 521 | 0.01 | |||
24 | B3u | 139 | 132 | 23.05 |
A | B | C |
---|---|---|
0.04903 | 0.04619 | 0.02378 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.687 |
C2 | 0.000 | 0.000 | -0.687 |
C3 | 0.000 | 1.231 | 1.445 |
C4 | 0.000 | -1.231 | 1.445 |
C5 | 0.000 | 1.231 | -1.445 |
C6 | 0.000 | -1.231 | -1.445 |
N7 | 0.000 | 2.241 | 2.072 |
N8 | 0.000 | -2.241 | 2.072 |
N9 | 0.000 | 2.241 | -2.072 |
N10 | 0.000 | -2.241 | -2.072 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | N8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3733 | 1.4464 | 1.4464 | 2.4621 | 2.4621 | 2.6348 | 2.6348 | 3.5544 | 3.5544 | C2 | 1.3733 | 2.4621 | 2.4621 | 1.4464 | 1.4464 | 3.5544 | 3.5544 | 2.6348 | 2.6348 | C3 | 1.4464 | 2.4621 | 2.4629 | 2.8907 | 3.7976 | 1.1885 | 3.5287 | 3.6595 | 4.9428 | C4 | 1.4464 | 2.4621 | 2.4629 | 3.7976 | 2.8907 | 3.5287 | 1.1885 | 4.9428 | 3.6595 | C5 | 2.4621 | 1.4464 | 2.8907 | 3.7976 | 2.4629 | 3.6595 | 4.9428 | 1.1885 | 3.5287 | C6 | 2.4621 | 1.4464 | 3.7976 | 2.8907 | 2.4629 | 4.9428 | 3.6595 | 3.5287 | 1.1885 | N7 | 2.6348 | 3.5544 | 1.1885 | 3.5287 | 3.6595 | 4.9428 | 4.4823 | 4.1442 | 6.1046 | N8 | 2.6348 | 3.5544 | 3.5287 | 1.1885 | 4.9428 | 3.6595 | 4.4823 | 6.1046 | 4.1442 | N9 | 3.5544 | 2.6348 | 3.6595 | 4.9428 | 1.1885 | 3.5287 | 4.1442 | 6.1046 | 4.4823 | N10 | 3.5544 | 2.6348 | 4.9428 | 3.6595 | 3.5287 | 1.1885 | 6.1046 | 4.1442 | 4.4823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 121.637 | C1 | C2 | C6 | 121.637 | |
C1 | C3 | N7 | 179.807 | C1 | C4 | N8 | 179.807 | |
C2 | C1 | C3 | 121.637 | C2 | C1 | C4 | 121.637 | |
C2 | C5 | N9 | 179.807 | C2 | C6 | N10 | 179.807 | |
C3 | C1 | C4 | 116.725 | C5 | C2 | C6 | 116.725 |