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 | -337.710680 |
Energy at 298.15K | -337.716675 |
HF Energy | -336.755515 |
Nuclear repulsion energy | 232.421043 |
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 | 3781 | 3602 | 0.00 | |||
2 | Ag | 3617 | 3446 | 0.00 | |||
3 | Ag | 1837 | 1750 | 0.00 | |||
4 | Ag | 1592 | 1517 | 0.00 | |||
5 | Ag | 1433 | 1365 | 0.00 | |||
6 | Ag | 1099 | 1047 | 0.00 | |||
7 | Ag | 783 | 746 | 0.00 | |||
8 | Ag | 536 | 511 | 0.00 | |||
9 | Ag | 402 | 383 | 0.00 | |||
10 | Au | 687 | 654 | 1.94 | |||
11 | Au | 456 | 434 | 52.56 | |||
12 | Au | 255 | 243 | 389.56 | |||
13 | Au | 67 | 63 | 6.66 | |||
14 | Bg | 832 | 792 | 0.00 | |||
15 | Bg | 666 | 635 | 0.00 | |||
16 | Bg | 217 | 207 | 0.00 | |||
17 | Bu | 3782 | 3603 | 189.74 | |||
18 | Bu | 3618 | 3446 | 152.56 | |||
19 | Bu | 1809 | 1724 | 541.04 | |||
20 | Bu | 1581 | 1506 | 288.73 | |||
21 | Bu | 1326 | 1263 | 104.12 | |||
22 | Bu | 1089 | 1037 | 8.33 | |||
23 | Bu | 571 | 544 | 21.40 | |||
24 | Bu | 279 | 265 | 35.40 |
A | B | C |
---|---|---|
0.18584 | 0.12398 | 0.07437 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.772 | 0.000 |
C2 | 0.000 | -0.772 | 0.000 |
O3 | 1.041 | 1.429 | 0.000 |
O4 | -1.041 | -1.429 | 0.000 |
N5 | -1.261 | 1.261 | 0.000 |
N6 | 1.261 | -1.261 | 0.000 |
H7 | -1.417 | 2.261 | 0.000 |
H8 | -2.027 | 0.598 | 0.000 |
H9 | 1.417 | -2.261 | 0.000 |
H10 | 2.027 | -0.598 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5442 | 1.2306 | 2.4347 | 1.3522 | 2.3924 | 2.0555 | 2.0349 | 3.3478 | 2.4470 | C2 | 1.5442 | 2.4347 | 1.2306 | 2.3924 | 1.3522 | 3.3478 | 2.4470 | 2.0555 | 2.0349 | O3 | 1.2306 | 2.4347 | 3.5355 | 2.3073 | 2.6992 | 2.5949 | 3.1786 | 3.7090 | 2.2545 | O4 | 2.4347 | 1.2306 | 3.5355 | 2.6992 | 2.3073 | 3.7090 | 2.2545 | 2.5949 | 3.1786 | N5 | 1.3522 | 2.3924 | 2.3073 | 2.6992 | 3.5664 | 1.0118 | 1.0138 | 4.4245 | 3.7774 | N6 | 2.3924 | 1.3522 | 2.6992 | 2.3073 | 3.5664 | 4.4245 | 3.7774 | 1.0118 | 1.0138 | H7 | 2.0555 | 3.3478 | 2.5949 | 3.7090 | 1.0118 | 4.4245 | 1.7711 | 5.3367 | 4.4766 | H8 | 2.0349 | 2.4470 | 3.1786 | 2.2545 | 1.0138 | 3.7774 | 1.7711 | 4.4766 | 4.2277 | H9 | 3.3478 | 2.0555 | 3.7090 | 2.5949 | 4.4245 | 1.0118 | 5.3367 | 4.4766 | 1.7711 | H10 | 2.4470 | 2.0349 | 2.2545 | 3.1786 | 3.7774 | 1.0138 | 4.4766 | 4.2277 | 1.7711 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.263 | C1 | C2 | N6 | 111.205 | |
C1 | N5 | H7 | 120.119 | C1 | N5 | H8 | 117.944 | |
C2 | C1 | O3 | 122.263 | C2 | C1 | N5 | 111.205 | |
C2 | N6 | H9 | 120.119 | C2 | N6 | H10 | 117.944 | |
O3 | C1 | N5 | 126.532 | O4 | C2 | N6 | 126.532 | |
H7 | N5 | H8 | 121.937 | H9 | N6 | H10 | 121.937 |
Electronic state