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 | -64.982268 |
Energy at 298.15K | -64.988149 |
HF Energy | -64.088205 |
Nuclear repulsion energy | 124.540791 |
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 | 3763 | 3572 | 0.00 | |||
2 | Ag | 3611 | 3428 | 0.00 | |||
3 | Ag | 1807 | 1715 | 0.00 | |||
4 | Ag | 1616 | 1534 | 0.00 | |||
5 | Ag | 1448 | 1375 | 0.00 | |||
6 | Ag | 1095 | 1039 | 0.00 | |||
7 | Ag | 777 | 738 | 0.00 | |||
8 | Ag | 527 | 501 | 0.00 | |||
9 | Ag | 400 | 380 | 0.00 | |||
10 | Au | 670 | 636 | 0.25 | |||
11 | Au | 440 | 417 | 40.56 | |||
12 | Au | 267 | 254 | 555.91 | |||
13 | Au | 50 | 47 | 7.68 | |||
14 | Bg | 808 | 767 | 0.00 | |||
15 | Bg | 650 | 617 | 0.00 | |||
16 | Bg | 225 | 213 | 0.00 | |||
17 | Bu | 3764 | 3573 | 193.16 | |||
18 | Bu | 3611 | 3428 | 179.79 | |||
19 | Bu | 1777 | 1687 | 673.07 | |||
20 | Bu | 1611 | 1530 | 261.27 | |||
21 | Bu | 1312 | 1246 | 154.21 | |||
22 | Bu | 1082 | 1027 | 9.07 | |||
23 | Bu | 559 | 531 | 21.58 | |||
24 | Bu | 275 | 261 | 36.61 |
A | B | C |
---|---|---|
0.18235 | 0.12093 | 0.07271 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.778 | 0.000 |
C2 | 0.000 | -0.778 | 0.000 |
O3 | 1.058 | 1.439 | 0.000 |
O4 | -1.058 | -1.439 | 0.000 |
N5 | -1.267 | 1.287 | 0.000 |
N6 | 1.267 | -1.287 | 0.000 |
H7 | -1.401 | 2.295 | 0.000 |
H8 | -2.057 | 0.645 | 0.000 |
H9 | 1.401 | -2.295 | 0.000 |
H10 | 2.057 | -0.645 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5568 | 1.2474 | 2.4569 | 1.3649 | 2.4227 | 2.0641 | 2.0618 | 3.3771 | 2.5018 | C2 | 1.5568 | 2.4569 | 1.2474 | 2.4227 | 1.3649 | 3.3771 | 2.5018 | 2.0641 | 2.0618 | O3 | 1.2474 | 2.4569 | 3.5723 | 2.3299 | 2.7336 | 2.6035 | 3.2152 | 3.7492 | 2.3111 | O4 | 2.4569 | 1.2474 | 3.5723 | 2.7336 | 2.3299 | 3.7492 | 2.3111 | 2.6035 | 3.2152 | N5 | 1.3649 | 2.4227 | 2.3299 | 2.7336 | 3.6112 | 1.0167 | 1.0184 | 4.4655 | 3.8447 | N6 | 2.4227 | 1.3649 | 2.7336 | 2.3299 | 3.6112 | 4.4655 | 3.8447 | 1.0167 | 1.0184 | H7 | 2.0641 | 3.3771 | 2.6035 | 3.7492 | 1.0167 | 4.4655 | 1.7756 | 5.3766 | 4.5386 | H8 | 2.0618 | 2.5018 | 3.2152 | 2.3111 | 1.0184 | 3.8447 | 1.7756 | 4.5386 | 4.3124 | H9 | 3.3771 | 2.0641 | 3.7492 | 2.6035 | 4.4655 | 1.0167 | 5.3766 | 4.5386 | 1.7756 | H10 | 2.5018 | 2.0618 | 2.3111 | 3.2152 | 3.8447 | 1.0184 | 4.5386 | 4.3124 | 1.7756 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.973 | C1 | C2 | N6 | 111.863 | |
C1 | N5 | H7 | 119.430 | C1 | N5 | H8 | 119.073 | |
C2 | C1 | O3 | 121.973 | C2 | C1 | N5 | 111.863 | |
C2 | N6 | H9 | 119.430 | C2 | N6 | H10 | 119.073 | |
O3 | C1 | N5 | 126.163 | O4 | C2 | N6 | 126.163 | |
H7 | N5 | H8 | 121.497 | H9 | N6 | H10 | 121.497 |
Electronic state