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 | -262.760440 |
Energy at 298.15K | -262.761534 |
HF Energy | -261.576814 |
Nuclear repulsion energy | 162.044146 |
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 | 3210 | 3112 | ||||
2 | Ag | 2173 | 2106 | ||||
3 | Ag | 1662 | 1611 | ||||
4 | Ag | 1320 | 1280 | ||||
5 | Ag | 1020 | 989 | ||||
6 | Ag | 526 | 509 | ||||
7 | Ag | 248 | 241 | ||||
8 | Au | 1018 | 987 | ||||
9 | Au | 546 | 530 | ||||
10 | Au | 132 | 128 | ||||
11 | Bg | 903 | 875 | ||||
12 | Bg | 375 | 364 | ||||
13 | Bu | 3209 | 3111 | ||||
14 | Bu | 2191 | 2124 | ||||
15 | Bu | 1288 | 1249 | ||||
16 | Bu | 1020 | 989 | ||||
17 | Bu | 519 | 503 | ||||
18 | Bu | 131 | 127 |
A | B | C |
---|---|---|
1.55823 | 0.04948 | 0.04796 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.336 | 0.581 | 0.000 |
C2 | 0.336 | -0.581 | 0.000 |
C3 | 0.336 | 1.833 | 0.000 |
C4 | -0.336 | -1.833 | 0.000 |
N5 | 0.870 | 2.874 | 0.000 |
N6 | -0.870 | -2.874 | 0.000 |
H7 | -1.416 | 0.596 | 0.000 |
H8 | 1.416 | -0.596 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3429 | 1.4211 | 2.4146 | 2.5906 | 3.4963 | 1.0799 | 2.1109 | C2 | 1.3429 | 2.4146 | 1.4211 | 3.4963 | 2.5906 | 2.1109 | 1.0799 | C3 | 1.4211 | 2.4146 | 3.7278 | 1.1696 | 4.8594 | 2.1447 | 2.6588 | C4 | 2.4146 | 1.4211 | 3.7278 | 4.8594 | 1.1696 | 2.6588 | 2.1447 | N5 | 2.5906 | 3.4963 | 1.1696 | 4.8594 | 6.0057 | 3.2268 | 3.5131 | N6 | 3.4963 | 2.5906 | 4.8594 | 1.1696 | 6.0057 | 3.5131 | 3.2268 | H7 | 1.0799 | 2.1109 | 2.1447 | 2.6588 | 3.2268 | 3.5131 | 3.0726 | H8 | 2.1109 | 1.0799 | 2.6588 | 2.1447 | 3.5131 | 3.2268 | 3.0726 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.735 | C1 | C2 | H8 | 120.834 | |
C1 | C3 | N5 | 178.918 | C2 | C1 | C3 | 121.735 | |
C2 | C1 | H7 | 120.834 | C2 | C4 | N6 | 178.918 | |
C3 | C1 | H7 | 117.431 | C4 | C2 | H8 | 117.431 |