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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -262.337862 |
Energy at 298.15K | -262.338919 |
HF Energy | -261.510399 |
Nuclear repulsion energy | 160.527243 |
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 | 3240 | 3100 | 0.00 | |||
2 | Ag | 2347 | 2245 | 0.00 | |||
3 | Ag | 1715 | 1641 | 0.00 | |||
4 | Ag | 1325 | 1267 | 0.00 | |||
5 | Ag | 1028 | 983 | 0.00 | |||
6 | Ag | 530 | 507 | 0.00 | |||
7 | Ag | 250 | 239 | 0.00 | |||
8 | Au | 983 | 941 | 46.02 | |||
9 | Au | 538 | 515 | 2.07 | |||
10 | Au | 125 | 120 | 13.91 | |||
11 | Bg | 848 | 811 | 0.00 | |||
12 | Bg | 370 | 354 | 0.00 | |||
13 | Bu | 3243 | 3103 | 5.90 | |||
14 | Bu | 2356 | 2254 | 2.10 | |||
15 | Bu | 1286 | 1230 | 0.45 | |||
16 | Bu | 1023 | 979 | 8.59 | |||
17 | Bu | 522 | 500 | 1.04 | |||
18 | Bu | 134 | 129 | 16.66 |
A | B | C |
---|---|---|
1.51506 | 0.04850 | 0.04700 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.342 | 0.583 | 0.000 |
C2 | 0.342 | -0.583 | 0.000 |
C3 | 0.342 | 1.860 | 0.000 |
C4 | -0.342 | -1.860 | 0.000 |
N5 | 0.880 | 2.899 | 0.000 |
N6 | -0.880 | -2.899 | 0.000 |
H7 | -1.437 | 0.605 | 0.000 |
H8 | 1.437 | -0.605 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3519 | 1.4484 | 2.4431 | 2.6180 | 3.5231 | 1.0949 | 2.1386 | C2 | 1.3519 | 2.4431 | 1.4484 | 3.5231 | 2.6180 | 2.1386 | 1.0949 | C3 | 1.4484 | 2.4431 | 3.7823 | 1.1697 | 4.9129 | 2.1768 | 2.6968 | C4 | 2.4431 | 1.4484 | 3.7823 | 4.9129 | 1.1697 | 2.6968 | 2.1768 | N5 | 2.6180 | 3.5231 | 1.1697 | 4.9129 | 6.0584 | 3.2600 | 3.5472 | N6 | 3.5231 | 2.6180 | 4.9129 | 1.1697 | 6.0584 | 3.5472 | 3.2600 | H7 | 1.0949 | 2.1386 | 2.1768 | 2.6968 | 3.2600 | 3.5472 | 3.1172 | H8 | 2.1386 | 1.0949 | 2.6968 | 2.1768 | 3.5472 | 3.2600 | 3.1172 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.453 | C1 | C2 | H8 | 121.505 | |
C1 | C3 | N5 | 179.213 | C2 | C1 | C3 | 121.453 | |
C2 | C1 | H7 | 121.505 | C2 | C4 | N6 | 179.213 | |
C3 | C1 | H7 | 117.042 | C4 | C2 | H8 | 117.042 |