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 | -188.600579 |
Energy at 298.15K | -188.608079 |
HF Energy | -188.067929 |
Nuclear repulsion energy | 120.430148 |
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 | 3251 | 3010 | 0.00 | |||
2 | Ag | 3154 | 2920 | 0.00 | |||
3 | Ag | 1807 | 1673 | 0.00 | |||
4 | Ag | 1567 | 1451 | 0.00 | |||
5 | Ag | 1510 | 1398 | 0.00 | |||
6 | Ag | 1292 | 1196 | 0.00 | |||
7 | Ag | 995 | 921 | 0.00 | |||
8 | Ag | 624 | 578 | 0.00 | |||
9 | Au | 3238 | 2998 | 34.37 | |||
10 | Au | 1566 | 1450 | 12.41 | |||
11 | Au | 1201 | 1112 | 1.53 | |||
12 | Au | 305 | 282 | 7.40 | |||
13 | Au | 157 | 146 | 1.79 | |||
14 | Bg | 3238 | 2998 | 0.00 | |||
15 | Bg | 1566 | 1450 | 0.00 | |||
16 | Bg | 1100 | 1019 | 0.00 | |||
17 | Bg | 218 | 202 | 0.00 | |||
18 | Bu | 3251 | 3010 | 32.84 | |||
19 | Bu | 3152 | 2918 | 42.83 | |||
20 | Bu | 1573 | 1456 | 20.00 | |||
21 | Bu | 1508 | 1396 | 1.66 | |||
22 | Bu | 1206 | 1117 | 0.80 | |||
23 | Bu | 1104 | 1022 | 6.18 | |||
24 | Bu | 367 | 340 | 14.60 |
A | B | C |
---|---|---|
1.40529 | 0.14951 | 0.14225 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.371 | 0.493 | 0.000 |
N2 | -0.371 | -0.493 | 0.000 |
C3 | -0.371 | 1.751 | 0.000 |
C4 | 0.371 | -1.751 | 0.000 |
H5 | -1.448 | 1.588 | 0.000 |
H6 | 1.448 | -1.588 | 0.000 |
H7 | -0.070 | 2.318 | 0.880 |
H8 | -0.070 | 2.318 | -0.880 |
H9 | 0.070 | -2.318 | 0.880 |
H10 | 0.070 | -2.318 | -0.880 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2341 | 1.4600 | 2.2438 | 2.1226 | 2.3431 | 2.0731 | 2.0731 | 2.9608 | 2.9608 | N2 | 1.2341 | 2.2438 | 1.4600 | 2.3431 | 2.1226 | 2.9608 | 2.9608 | 2.0731 | 2.0731 | C3 | 1.4600 | 2.2438 | 3.5791 | 1.0889 | 3.8018 | 1.0893 | 1.0893 | 4.1857 | 4.1857 | C4 | 2.2438 | 1.4600 | 3.5791 | 3.8018 | 1.0889 | 4.1857 | 4.1857 | 1.0893 | 1.0893 | H5 | 2.1226 | 2.3431 | 1.0889 | 3.8018 | 4.2975 | 1.7904 | 1.7904 | 4.2814 | 4.2814 | H6 | 2.3431 | 2.1226 | 3.8018 | 1.0889 | 4.2975 | 4.2814 | 4.2814 | 1.7904 | 1.7904 | H7 | 2.0731 | 2.9608 | 1.0893 | 4.1857 | 1.7904 | 4.2814 | 1.7599 | 4.6376 | 4.9603 | H8 | 2.0731 | 2.9608 | 1.0893 | 4.1857 | 1.7904 | 4.2814 | 1.7599 | 4.9603 | 4.6376 | H9 | 2.9608 | 2.0731 | 4.1857 | 1.0893 | 4.2814 | 1.7904 | 4.6376 | 4.9603 | 1.7599 | H10 | 2.9608 | 2.0731 | 4.1857 | 1.0893 | 4.2814 | 1.7904 | 4.9603 | 4.6376 | 1.7599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 112.514 | N1 | C3 | H5 | 111.942 | |
N1 | C3 | H7 | 107.931 | N1 | C3 | H8 | 107.931 | |
N2 | N1 | C3 | 112.514 | N2 | C4 | H6 | 111.942 | |
N2 | C4 | H9 | 107.931 | N2 | C4 | H10 | 107.931 | |
H5 | C3 | H7 | 110.561 | H5 | C3 | H8 | 110.561 | |
H6 | C4 | H9 | 110.561 | H6 | C4 | H10 | 110.561 | |
H7 | C3 | H8 | 107.764 | H9 | C4 | H10 | 107.764 |