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 | -262.370449 |
Energy at 298.15K | -262.371384 |
HF Energy | -261.482453 |
Nuclear repulsion energy | 160.383489 |
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 | 3209 | 3064 | ||||
2 | Ag | 2168 | 2070 | ||||
3 | Ag | 1656 | 1582 | ||||
4 | Ag | 1337 | 1276 | ||||
5 | Ag | 1027 | 981 | ||||
6 | Ag | 522 | 499 | ||||
7 | Ag | 242 | 231 | ||||
8 | Au | 965 | 921 | ||||
9 | Au | 513 | 490 | ||||
10 | Au | 122 | 116 | ||||
11 | Bg | 827 | 790 | ||||
12 | Bg | 352 | 336 | ||||
13 | Bu | 3212 | 3067 | ||||
14 | Bu | 2185 | 2086 | ||||
15 | Bu | 1309 | 1250 | ||||
16 | Bu | 1014 | 968 | ||||
17 | Bu | 511 | 487 | ||||
18 | Bu | 130 | 124 |
A | B | C |
---|---|---|
1.50393 | 0.04861 | 0.04709 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.342 | 0.585 | 0.000 |
C2 | 0.342 | -0.585 | 0.000 |
C3 | 0.342 | 1.849 | 0.000 |
C4 | -0.342 | -1.849 | 0.000 |
N5 | 0.895 | 2.896 | 0.000 |
N6 | -0.895 | -2.896 | 0.000 |
H7 | -1.431 | 0.604 | 0.000 |
H8 | 1.431 | -0.604 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3553 | 1.4363 | 2.4341 | 2.6205 | 3.5247 | 1.0900 | 2.1351 | C2 | 1.3553 | 2.4341 | 1.4363 | 3.5247 | 2.6205 | 2.1351 | 1.0900 | C3 | 1.4363 | 2.4341 | 3.7602 | 1.1842 | 4.9030 | 2.1660 | 2.6844 | C4 | 2.4341 | 1.4363 | 3.7602 | 4.9030 | 1.1842 | 2.6844 | 2.1660 | N5 | 2.6205 | 3.5247 | 1.1842 | 4.9030 | 6.0617 | 3.2654 | 3.5409 | N6 | 3.5247 | 2.6205 | 4.9030 | 1.1842 | 6.0617 | 3.5409 | 3.2654 | H7 | 1.0900 | 2.1351 | 2.1660 | 2.6844 | 3.2654 | 3.5409 | 3.1075 | H8 | 2.1351 | 1.0900 | 2.6844 | 2.1660 | 3.5409 | 3.2654 | 3.1075 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.342 | C1 | C2 | H8 | 121.269 | |
C1 | C3 | N5 | 179.479 | C2 | C1 | C3 | 121.342 | |
C2 | C1 | H7 | 121.269 | C2 | C4 | N6 | 179.479 | |
C3 | C1 | H7 | 117.389 | C4 | C2 | H8 | 117.389 |