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 | -446.481056 |
Energy at 298.15K | |
HF Energy | -445.023529 |
Nuclear repulsion energy | 374.538501 |
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 | 2154 | 2042 | 0.00 | |||
2 | Ag | 1575 | 1493 | 0.00 | |||
3 | Ag | 597 | 566 | 0.00 | |||
4 | Ag | 529 | 501 | 0.00 | |||
5 | Ag | 111 | 105 | 0.00 | |||
6 | Au | 388 | 368 | 0.00 | |||
7 | Au | 69 | 65 | 0.00 | |||
8 | B1g | 336 | 319 | 0.00 | |||
9 | B1u | 2179 | 2066 | 45.46 | |||
10 | B1u | 956 | 907 | 12.41 | |||
11 | B1u | 555 | 526 | 0.02 | |||
12 | B1u | 140 | 133 | 13.16 | |||
13 | B2g | 262 | 249 | 0.00 | |||
14 | B2g | 635i | 602i | 0.00 | |||
15 | B2u | 2171 | 2058 | 88.45 | |||
16 | B2u | 1167 | 1106 | 24.32 | |||
17 | B2u | 421 | 399 | 0.11 | |||
18 | B2u | 100 | 95 | 3.19 | |||
19 | B3g | 2167 | 2054 | 0.00 | |||
20 | B3g | 1300 | 1233 | 0.00 | |||
21 | B3g | 507 | 481 | 0.00 | |||
22 | B3g | 236 | 224 | 0.00 | |||
23 | B3u | 493 | 467 | 1.16 | |||
24 | B3u | 135 | 128 | 24.84 |
A | B | C |
---|---|---|
0.04993 | 0.04821 | 0.02453 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.679 |
C2 | 0.000 | 0.000 | -0.679 |
C3 | 0.000 | 1.217 | 1.429 |
C4 | 0.000 | -1.217 | 1.429 |
C5 | 0.000 | 1.217 | -1.429 |
C6 | 0.000 | -1.217 | -1.429 |
N7 | 0.000 | 2.207 | 2.047 |
N8 | 0.000 | -2.207 | 2.047 |
N9 | 0.000 | 2.207 | -2.047 |
N10 | 0.000 | -2.207 | -2.047 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | N8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3584 | 1.4297 | 1.4297 | 2.4345 | 2.4345 | 2.5963 | 2.5963 | 3.5073 | 3.5073 | C2 | 1.3584 | 2.4345 | 2.4345 | 1.4297 | 1.4297 | 3.5073 | 3.5073 | 2.5963 | 2.5963 | C3 | 1.4297 | 2.4345 | 2.4346 | 2.8582 | 3.7545 | 1.1665 | 3.4794 | 3.6140 | 4.8792 | C4 | 1.4297 | 2.4345 | 2.4346 | 3.7545 | 2.8582 | 3.4794 | 1.1665 | 4.8792 | 3.6140 | C5 | 2.4345 | 1.4297 | 2.8582 | 3.7545 | 2.4346 | 3.6140 | 4.8792 | 1.1665 | 3.4794 | C6 | 2.4345 | 1.4297 | 3.7545 | 2.8582 | 2.4346 | 4.8792 | 3.6140 | 3.4794 | 1.1665 | N7 | 2.5963 | 3.5073 | 1.1665 | 3.4794 | 3.6140 | 4.8792 | 4.4138 | 4.0936 | 6.0199 | N8 | 2.5963 | 3.5073 | 3.4794 | 1.1665 | 4.8792 | 3.6140 | 4.4138 | 6.0199 | 4.0936 | N9 | 3.5073 | 2.5963 | 3.6140 | 4.8792 | 1.1665 | 3.4794 | 4.0936 | 6.0199 | 4.4138 | N10 | 3.5073 | 2.5963 | 4.8792 | 3.6140 | 3.4794 | 1.1665 | 6.0199 | 4.0936 | 4.4138 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 121.634 | C1 | C2 | C6 | 121.634 | |
C1 | C3 | N7 | 179.662 | C1 | C4 | N8 | 179.662 | |
C2 | C1 | C3 | 121.634 | C2 | C1 | C4 | 121.634 | |
C2 | C5 | N9 | 179.662 | C2 | C6 | N10 | 179.662 | |
C3 | C1 | C4 | 116.731 | C5 | C2 | C6 | 116.731 |