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 | -337.725031 |
Energy at 298.15K | -337.731053 |
HF Energy | -336.755830 |
Nuclear repulsion energy | 232.582604 |
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 | 3785 | 3598 | 0.00 | |||
2 | Ag | 3622 | 3442 | 0.00 | |||
3 | Ag | 1840 | 1749 | 0.00 | |||
4 | Ag | 1594 | 1515 | 0.00 | |||
5 | Ag | 1435 | 1364 | 0.00 | |||
6 | Ag | 1100 | 1045 | 0.00 | |||
7 | Ag | 785 | 746 | 0.00 | |||
8 | Ag | 537 | 511 | 0.00 | |||
9 | Ag | 402 | 383 | 0.00 | |||
10 | Au | 687 | 653 | 1.97 | |||
11 | Au | 457 | 435 | 54.66 | |||
12 | Au | 259 | 247 | 389.03 | |||
13 | Au | 69 | 66 | 5.25 | |||
14 | Bg | 833 | 792 | 0.00 | |||
15 | Bg | 667 | 634 | 0.00 | |||
16 | Bg | 224 | 213 | 0.00 | |||
17 | Bu | 3786 | 3598 | 190.37 | |||
18 | Bu | 3622 | 3443 | 153.14 | |||
19 | Bu | 1812 | 1723 | 541.95 | |||
20 | Bu | 1583 | 1504 | 289.29 | |||
21 | Bu | 1328 | 1262 | 103.07 | |||
22 | Bu | 1090 | 1036 | 8.59 | |||
23 | Bu | 572 | 544 | 21.37 | |||
24 | Bu | 279 | 265 | 35.49 |
A | B | C |
---|---|---|
0.18607 | 0.12418 | 0.07447 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.771 | 0.000 |
C2 | 0.000 | -0.771 | 0.000 |
O3 | 1.040 | 1.428 | 0.000 |
O4 | -1.040 | -1.428 | 0.000 |
N5 | -1.260 | 1.260 | 0.000 |
N6 | 1.260 | -1.260 | 0.000 |
H7 | -1.416 | 2.259 | 0.000 |
H8 | -2.026 | 0.598 | 0.000 |
H9 | 1.416 | -2.259 | 0.000 |
H10 | 2.026 | -0.598 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5427 | 1.2300 | 2.4327 | 1.3512 | 2.3905 | 2.0542 | 2.0336 | 3.3452 | 2.4455 | C2 | 1.5427 | 2.4327 | 1.2300 | 2.3905 | 1.3512 | 3.3452 | 2.4455 | 2.0542 | 2.0336 | O3 | 1.2300 | 2.4327 | 3.5330 | 2.3059 | 2.6970 | 2.5934 | 3.1767 | 3.7061 | 2.2529 | O4 | 2.4327 | 1.2300 | 3.5330 | 2.6970 | 2.3059 | 3.7061 | 2.2529 | 2.5934 | 3.1767 | N5 | 1.3512 | 2.3905 | 2.3059 | 2.6970 | 3.5637 | 1.0111 | 1.0131 | 4.4213 | 3.7749 | N6 | 2.3905 | 1.3512 | 2.6970 | 2.3059 | 3.5637 | 4.4213 | 3.7749 | 1.0111 | 1.0131 | H7 | 2.0542 | 3.3452 | 2.5934 | 3.7061 | 1.0111 | 4.4213 | 1.7697 | 5.3330 | 4.4737 | H8 | 2.0336 | 2.4455 | 3.1767 | 2.2529 | 1.0131 | 3.7749 | 1.7697 | 4.4737 | 4.2251 | H9 | 3.3452 | 2.0542 | 3.7061 | 2.5934 | 4.4213 | 1.0111 | 5.3330 | 4.4737 | 1.7697 | H10 | 2.4455 | 2.0336 | 2.2529 | 3.1767 | 3.7749 | 1.0131 | 4.4737 | 4.2251 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.251 | C1 | C2 | N6 | 111.217 | |
C1 | N5 | H7 | 120.129 | C1 | N5 | H8 | 117.955 | |
C2 | C1 | O3 | 122.251 | C2 | C1 | N5 | 111.217 | |
C2 | N6 | H9 | 120.129 | C2 | N6 | H10 | 117.955 | |
O3 | C1 | N5 | 126.533 | O4 | C2 | N6 | 126.533 | |
H7 | N5 | H8 | 121.916 | H9 | N6 | H10 | 121.916 |
Electronic state