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 | -72.956443 |
Energy at 298.15K | -72.954291 |
HF Energy | -71.536584 |
Nuclear repulsion energy | 173.114588 |
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 | 2082 | 1983 | 0.00 | |||
2 | Ag | 1558 | 1484 | 0.00 | |||
3 | Ag | 582 | 555 | 0.00 | |||
4 | Ag | 510 | 486 | 0.00 | |||
5 | Ag | 104 | 100 | 0.00 | |||
6 | Au | 420 | 400 | 0.00 | |||
7 | Au | 76 | 72 | 0.00 | |||
8 | B1g | 340 | 324 | 0.00 | |||
9 | B1u | 2107 | 2007 | 51.30 | |||
10 | B1u | 939 | 894 | 13.12 | |||
11 | B1u | 554 | 528 | 0.15 | |||
12 | B1u | 135 | 128 | 11.83 | |||
13 | B2g | 576 | 548 | 0.00 | |||
14 | B2g | 233 | 222 | 0.00 | |||
15 | B2u | 2101 | 2001 | 100.61 | |||
16 | B2u | 1148 | 1093 | 25.17 | |||
17 | B2u | 401 | 382 | 0.34 | |||
18 | B2u | 94 | 90 | 2.91 | |||
19 | B3g | 2097 | 1998 | 0.00 | |||
20 | B3g | 1276 | 1216 | 0.00 | |||
21 | B3g | 496 | 472 | 0.00 | |||
22 | B3g | 229 | 218 | 0.00 | |||
23 | B3u | 544 | 518 | 0.34 | |||
24 | B3u | 145 | 139 | 22.06 |
A | B | C |
---|---|---|
0.04894 | 0.04706 | 0.02399 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.685 |
C2 | 0.000 | 0.000 | -0.685 |
C3 | 0.000 | 1.231 | 1.442 |
C4 | 0.000 | -1.231 | 1.442 |
C5 | 0.000 | 1.231 | -1.442 |
C6 | 0.000 | -1.231 | -1.442 |
N7 | 0.000 | 2.228 | 2.070 |
N8 | 0.000 | -2.228 | 2.070 |
N9 | 0.000 | 2.228 | -2.070 |
N10 | 0.000 | -2.228 | -2.070 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | N8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3704 | 1.4450 | 1.4450 | 2.4578 | 2.4578 | 2.6230 | 2.6230 | 3.5431 | 3.5431 | C2 | 1.3704 | 2.4578 | 2.4578 | 1.4450 | 1.4450 | 3.5431 | 3.5431 | 2.6230 | 2.6230 | C3 | 1.4450 | 2.4578 | 2.4614 | 2.8846 | 3.7920 | 1.1781 | 3.5149 | 3.6510 | 4.9292 | C4 | 1.4450 | 2.4578 | 2.4614 | 3.7920 | 2.8846 | 3.5149 | 1.1781 | 4.9292 | 3.6510 | C5 | 2.4578 | 1.4450 | 2.8846 | 3.7920 | 2.4614 | 3.6510 | 4.9292 | 1.1781 | 3.5149 | C6 | 2.4578 | 1.4450 | 3.7920 | 2.8846 | 2.4614 | 4.9292 | 3.6510 | 3.5149 | 1.1781 | N7 | 2.6230 | 3.5431 | 1.1781 | 3.5149 | 3.6510 | 4.9292 | 4.4554 | 4.1400 | 6.0819 | N8 | 2.6230 | 3.5431 | 3.5149 | 1.1781 | 4.9292 | 3.6510 | 4.4554 | 6.0819 | 4.1400 | N9 | 3.5431 | 2.6230 | 3.6510 | 4.9292 | 1.1781 | 3.5149 | 4.1400 | 6.0819 | 4.4554 | N10 | 3.5431 | 2.6230 | 4.9292 | 3.6510 | 3.5149 | 1.1781 | 6.0819 | 4.1400 | 4.4554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 121.599 | C1 | C2 | C6 | 121.599 | |
C1 | C3 | N7 | 179.405 | C1 | C4 | N8 | 179.405 | |
C2 | C1 | C3 | 121.599 | C2 | C1 | C4 | 121.599 | |
C2 | C5 | N9 | 179.405 | C2 | C6 | N10 | 179.405 | |
C3 | C1 | C4 | 116.802 | C5 | C2 | C6 | 116.802 |