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 | -43.257769 |
Energy at 298.15K | -43.258689 |
HF Energy | -42.429080 |
Nuclear repulsion energy | 78.142337 |
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 | 3231 | 3079 | 0.00 | |||
2 | Ag | 2107 | 2008 | 0.00 | |||
3 | Ag | 1631 | 1554 | 0.00 | |||
4 | Ag | 1322 | 1260 | 0.00 | |||
5 | Ag | 1017 | 969 | 0.00 | |||
6 | Ag | 516 | 492 | 0.00 | |||
7 | Ag | 234 | 223 | 0.00 | |||
8 | Au | 964 | 919 | 60.97 | |||
9 | Au | 514 | 489 | 1.09 | |||
10 | Au | 121 | 115 | 13.77 | |||
11 | Bg | 829 | 790 | 0.00 | |||
12 | Bg | 349 | 332 | 0.00 | |||
13 | Bu | 3235 | 3082 | 6.09 | |||
14 | Bu | 2125 | 2025 | 15.52 | |||
15 | Bu | 1291 | 1230 | 0.67 | |||
16 | Bu | 999 | 952 | 5.44 | |||
17 | Bu | 506 | 482 | 2.04 | |||
18 | Bu | 127 | 121 | 16.44 |
A | B | C |
---|---|---|
1.48396 | 0.04838 | 0.04685 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.346 | 0.585 | 0.000 |
C2 | 0.346 | -0.585 | 0.000 |
C3 | 0.346 | 1.851 | 0.000 |
C4 | -0.346 | -1.851 | 0.000 |
N5 | 0.904 | 2.902 | 0.000 |
N6 | -0.904 | -2.902 | 0.000 |
H7 | -1.434 | 0.603 | 0.000 |
H8 | 1.434 | -0.603 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3598 | 1.4431 | 2.4361 | 2.6327 | 3.5312 | 1.0875 | 2.1399 | C2 | 1.3598 | 2.4361 | 1.4431 | 3.5312 | 2.6327 | 2.1399 | 1.0875 | C3 | 1.4431 | 2.4361 | 3.7663 | 1.1897 | 4.9146 | 2.1741 | 2.6838 | C4 | 2.4361 | 1.4431 | 3.7663 | 4.9146 | 1.1897 | 2.6838 | 2.1741 | N5 | 2.6327 | 3.5312 | 1.1897 | 4.9146 | 6.0788 | 3.2791 | 3.5442 | N6 | 3.5312 | 2.6327 | 4.9146 | 1.1897 | 6.0788 | 3.5442 | 3.2791 | H7 | 1.0875 | 2.1399 | 2.1741 | 2.6838 | 3.2791 | 3.5442 | 3.1104 | H8 | 2.1399 | 1.0875 | 2.6838 | 2.1741 | 3.5442 | 3.2791 | 3.1104 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 120.689 | C1 | C2 | H8 | 121.553 | |
C1 | C3 | N5 | 179.288 | C2 | C1 | C3 | 120.689 | |
C2 | C1 | H7 | 121.553 | C2 | C4 | N6 | 179.288 | |
C3 | C1 | H7 | 117.757 | C4 | C2 | H8 | 117.757 |
Electronic state