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 | -185.974024 |
Energy at 298.15K | -185.981041 |
HF Energy | -185.714309 |
Nuclear repulsion energy | 114.709918 |
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 | 3546 | 3092 | 0.00 | |||
2 | Ag | 3352 | 2923 | 0.00 | |||
3 | Ag | 1695 | 1478 | 0.00 | |||
4 | Ag | 1575 | 1373 | 0.00 | |||
5 | Ag | 1345 | 1173 | 0.00 | |||
6 | Ag | 1245 | 1086 | 0.00 | |||
7 | Ag | 951 | 829 | 0.00 | |||
8 | Ag | 581 | 506 | 0.00 | |||
9 | Au | 3541 | 3088 | 0.95 | |||
10 | Au | 1692 | 1475 | 5.66 | |||
11 | Au | 1189 | 1036 | 0.10 | |||
12 | Au | 282 | 246 | 3.87 | |||
13 | Au | 129 | 112 | 0.62 | |||
14 | Bg | 3541 | 3088 | 0.00 | |||
15 | Bg | 1692 | 1475 | 0.00 | |||
16 | Bg | 1101 | 960 | 0.00 | |||
17 | Bg | 169 | 147 | 0.00 | |||
18 | Bu | 3545 | 3091 | 1.50 | |||
19 | Bu | 3352 | 2923 | 0.44 | |||
20 | Bu | 1694 | 1477 | 4.01 | |||
21 | Bu | 1566 | 1365 | 3.22 | |||
22 | Bu | 1176 | 1025 | 1.05 | |||
23 | Bu | 1082 | 944 | 5.81 | |||
24 | Bu | 350 | 305 | 5.68 |
A | B | C |
---|---|---|
1.17474 | 0.13966 | 0.13114 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.435 | 0.524 | 0.000 |
N2 | -0.435 | -0.524 | 0.000 |
C3 | -0.435 | 1.805 | 0.000 |
C4 | 0.435 | -1.805 | 0.000 |
H5 | -1.517 | 1.573 | 0.000 |
H6 | 1.517 | -1.573 | 0.000 |
H7 | -0.174 | 2.396 | 0.898 |
H8 | -0.174 | 2.396 | -0.898 |
H9 | 0.174 | -2.396 | 0.898 |
H10 | 0.174 | -2.396 | -0.898 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3613 | 1.5480 | 2.3284 | 2.2154 | 2.3594 | 2.1637 | 2.1637 | 3.0655 | 3.0655 | N2 | 1.3613 | 2.3284 | 1.5480 | 2.3594 | 2.2154 | 3.0655 | 3.0655 | 2.1637 | 2.1637 | C3 | 1.5480 | 2.3284 | 3.7124 | 1.1065 | 3.9006 | 1.1064 | 1.1064 | 4.3381 | 4.3381 | C4 | 2.3284 | 1.5480 | 3.7124 | 3.9006 | 1.1065 | 4.3381 | 4.3381 | 1.1064 | 1.1064 | H5 | 2.2154 | 2.3594 | 1.1065 | 3.9006 | 4.3700 | 1.8126 | 1.8126 | 4.4063 | 4.4063 | H6 | 2.3594 | 2.2154 | 3.9006 | 1.1065 | 4.3700 | 4.4063 | 4.4063 | 1.8126 | 1.8126 | H7 | 2.1637 | 3.0655 | 1.1064 | 4.3381 | 1.8126 | 4.4063 | 1.7969 | 4.8038 | 5.1289 | H8 | 2.1637 | 3.0655 | 1.1064 | 4.3381 | 1.8126 | 4.4063 | 1.7969 | 5.1289 | 4.8038 | H9 | 3.0655 | 2.1637 | 4.3381 | 1.1064 | 4.4063 | 1.8126 | 4.8038 | 5.1289 | 1.7969 | H10 | 3.0655 | 2.1637 | 4.3381 | 1.1064 | 4.4063 | 1.8126 | 5.1289 | 4.8038 | 1.7969 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 106.147 | N1 | C3 | H5 | 112.078 | |
N1 | C3 | H7 | 108.052 | N1 | C3 | H8 | 108.052 | |
N2 | N1 | C3 | 106.147 | N2 | C4 | H6 | 112.078 | |
N2 | C4 | H9 | 108.052 | N2 | C4 | H10 | 108.052 | |
H5 | C3 | H7 | 109.988 | H5 | C3 | H8 | 109.988 | |
H6 | C4 | H9 | 109.988 | H6 | C4 | H10 | 109.988 | |
H7 | C3 | H8 | 108.589 | H9 | C4 | H10 | 108.589 |