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 | -262.945694 |
Energy at 298.15K | -262.946792 |
HF Energy | -262.624514 |
Nuclear repulsion energy | 162.370727 |
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 | 3214 | 3067 | 0.00 | |||
2 | Ag | 2272 | 2168 | 0.00 | |||
3 | Ag | 1668 | 1592 | 0.00 | |||
4 | Ag | 1338 | 1276 | 0.00 | |||
5 | Ag | 1031 | 984 | 0.00 | |||
6 | Ag | 538 | 514 | 0.00 | |||
7 | Ag | 255 | 243 | 0.00 | |||
8 | Au | 983 | 938 | 52.79 | |||
9 | Au | 543 | 518 | 2.06 | |||
10 | Au | 125 | 119 | 15.80 | |||
11 | Bg | 865 | 825 | 0.00 | |||
12 | Bg | 374 | 356 | 0.00 | |||
13 | Bu | 3220 | 3073 | 6.84 | |||
14 | Bu | 2288 | 2183 | 0.13 | |||
15 | Bu | 1308 | 1248 | 1.35 | |||
16 | Bu | 1023 | 977 | 7.37 | |||
17 | Bu | 538 | 513 | 1.06 | |||
18 | Bu | 136 | 130 | 18.10 |
A | B | C |
---|---|---|
1.56072 | 0.04961 | 0.04809 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.335 | 0.581 | 0.000 |
C2 | 0.335 | -0.581 | 0.000 |
C3 | 0.335 | 1.836 | 0.000 |
C4 | -0.335 | -1.836 | 0.000 |
N5 | 0.865 | 2.868 | 0.000 |
N6 | -0.865 | -2.868 | 0.000 |
H7 | -1.417 | 0.603 | 0.000 |
H8 | 1.417 | -0.603 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3415 | 1.4227 | 2.4169 | 2.5834 | 3.4899 | 1.0820 | 2.1148 | C2 | 1.3415 | 2.4169 | 1.4227 | 3.4899 | 2.5834 | 2.1148 | 1.0820 | C3 | 1.4227 | 2.4169 | 3.7325 | 1.1607 | 4.8551 | 2.1423 | 2.6683 | C4 | 2.4169 | 1.4227 | 3.7325 | 4.8551 | 1.1607 | 2.6683 | 2.1423 | N5 | 2.5834 | 3.4899 | 1.1607 | 4.8551 | 5.9923 | 3.2156 | 3.5152 | N6 | 3.4899 | 2.5834 | 4.8551 | 1.1607 | 5.9923 | 3.5152 | 3.2156 | H7 | 1.0820 | 2.1148 | 2.1423 | 2.6683 | 3.2156 | 3.5152 | 3.0800 | H8 | 2.1148 | 1.0820 | 2.6683 | 2.1423 | 3.5152 | 3.2156 | 3.0800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.913 | C1 | C2 | H8 | 121.158 | |
C1 | C3 | N5 | 179.078 | C2 | C1 | C3 | 121.913 | |
C2 | C1 | H7 | 121.158 | C2 | C4 | N6 | 179.078 | |
C3 | C1 | H7 | 116.929 | C4 | C2 | H8 | 116.929 |