Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -336.034998 |
Energy at 298.15K | -336.043711 |
HF Energy | -336.034998 |
Nuclear repulsion energy | 256.407129 |
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 | 3156 | 3099 | 0.00 | |||
2 | Ag | 3006 | 2951 | 0.00 | |||
3 | Ag | 1503 | 1476 | 0.00 | |||
4 | Ag | 1400 | 1375 | 0.00 | |||
5 | Ag | 1360 | 1335 | 0.00 | |||
6 | Ag | 1270 | 1247 | 0.00 | |||
7 | Ag | 1028 | 1010 | 0.00 | |||
8 | Ag | 735 | 721 | 0.00 | |||
9 | Ag | 611 | 600 | 0.00 | |||
10 | Ag | 375 | 368 | 0.00 | |||
11 | Au | 3074 | 3018 | 1.55 | |||
12 | Au | 1452 | 1425 | 43.02 | |||
13 | Au | 1106 | 1086 | 2.84 | |||
14 | Au | 280 | 275 | 1.94 | |||
15 | Au | 206 | 203 | 13.98 | |||
16 | Au | 90 | 89 | 0.79 | |||
17 | Bg | 3073 | 3018 | 0.00 | |||
18 | Bg | 1447 | 1421 | 0.00 | |||
19 | Bg | 1078 | 1059 | 0.00 | |||
20 | Bg | 477 | 468 | 0.00 | |||
21 | Bg | 129 | 127 | 0.00 | |||
22 | Bu | 3157 | 3100 | 0.78 | |||
23 | Bu | 3006 | 2952 | 3.94 | |||
24 | Bu | 1480 | 1453 | 15.51 | |||
25 | Bu | 1386 | 1361 | 47.82 | |||
26 | Bu | 1294 | 1270 | 115.09 | |||
27 | Bu | 1137 | 1116 | 2.45 | |||
28 | Bu | 906 | 889 | 29.60 | |||
29 | Bu | 484 | 476 | 25.44 | |||
30 | Bu | 292 | 286 | 30.90 |
A | B | C |
---|---|---|
0.16284 | 0.13572 | 0.07616 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.059 | 0.671 | 0.000 |
N2 | 0.059 | -0.671 | 0.000 |
O3 | -1.234 | 1.236 | 0.000 |
O4 | 1.234 | -1.236 | 0.000 |
C5 | 1.234 | 1.342 | 0.000 |
C6 | -1.234 | -1.342 | 0.000 |
H7 | 1.014 | 2.416 | 0.000 |
H8 | 1.807 | 1.030 | 0.890 |
H9 | 1.807 | 1.030 | -0.890 |
H10 | -1.014 | -2.416 | 0.000 |
H11 | -1.807 | -1.030 | 0.890 |
H12 | -1.807 | -1.030 | -0.890 |
N1 | N2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3469 | 1.3036 | 2.3043 | 1.4573 | 2.3306 | 2.0485 | 2.0984 | 2.0984 | 3.2307 | 2.5959 | 2.5959 | N2 | 1.3469 | 2.3043 | 1.3036 | 2.3306 | 1.4573 | 3.2307 | 2.5959 | 2.5959 | 2.0485 | 2.0984 | 2.0984 | O3 | 1.3036 | 2.3043 | 3.4934 | 2.4703 | 2.5784 | 2.5384 | 3.1748 | 3.1748 | 3.6586 | 2.5014 | 2.5014 | O4 | 2.3043 | 1.3036 | 3.4934 | 2.5784 | 2.4703 | 3.6586 | 2.5014 | 2.5014 | 2.5384 | 3.1748 | 3.1748 | C5 | 1.4573 | 2.3306 | 2.4703 | 2.5784 | 3.6465 | 1.0959 | 1.1030 | 1.1030 | 4.3789 | 3.9581 | 3.9581 | C6 | 2.3306 | 1.4573 | 2.5784 | 2.4703 | 3.6465 | 4.3789 | 3.9581 | 3.9581 | 1.0959 | 1.1030 | 1.1030 | H7 | 2.0485 | 3.2307 | 2.5384 | 3.6586 | 1.0959 | 4.3789 | 1.8274 | 1.8274 | 5.2397 | 4.5412 | 4.5412 | H8 | 2.0984 | 2.5959 | 3.1748 | 2.5014 | 1.1030 | 3.9581 | 1.8274 | 1.7793 | 4.5412 | 4.1597 | 4.5243 | H9 | 2.0984 | 2.5959 | 3.1748 | 2.5014 | 1.1030 | 3.9581 | 1.8274 | 1.7793 | 4.5412 | 4.5243 | 4.1597 | H10 | 3.2307 | 2.0485 | 3.6586 | 2.5384 | 4.3789 | 1.0959 | 5.2397 | 4.5412 | 4.5412 | 1.8274 | 1.8274 | H11 | 2.5959 | 2.0984 | 2.5014 | 3.1748 | 3.9581 | 1.1030 | 4.5412 | 4.1597 | 4.5243 | 1.8274 | 1.7793 | H12 | 2.5959 | 2.0984 | 2.5014 | 3.1748 | 3.9581 | 1.1030 | 4.5412 | 4.5243 | 4.1597 | 1.8274 | 1.7793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | O4 | 120.766 | N1 | N2 | C6 | 112.370 | |
N1 | C5 | H7 | 105.839 | N1 | C5 | H8 | 109.304 | |
N1 | C5 | H9 | 109.304 | N2 | N1 | O3 | 120.766 | |
N2 | N1 | C5 | 112.370 | N2 | C6 | H10 | 105.839 | |
N2 | C6 | H11 | 109.304 | N2 | C6 | H12 | 109.304 | |
O3 | N1 | C5 | 126.864 | O4 | N2 | C6 | 126.864 | |
H7 | C5 | H8 | 112.411 | H7 | C5 | H9 | 112.411 | |
H8 | C5 | H9 | 107.521 | H10 | C6 | H11 | 112.411 | |
H10 | C6 | H12 | 112.411 | H11 | C6 | H12 | 107.521 |