Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -189.975034 |
Energy at 298.15K | -189.985372 |
HF Energy | -189.286147 |
Nuclear repulsion energy | 131.648679 |
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 | 3548 | 3340 | 0.00 | |||
2 | Ag | 3089 | 2908 | 0.00 | |||
3 | Ag | 1712 | 1612 | 0.00 | |||
4 | Ag | 1541 | 1451 | 0.00 | |||
5 | Ag | 1453 | 1368 | 0.00 | |||
6 | Ag | 1157 | 1089 | 0.00 | |||
7 | Ag | 1108 | 1043 | 0.00 | |||
8 | Ag | 891 | 839 | 0.00 | |||
9 | Ag | 471 | 444 | 0.00 | |||
10 | Au | 3638 | 3425 | 0.87 | |||
11 | Au | 3151 | 2967 | 76.70 | |||
12 | Au | 1435 | 1350 | 1.99 | |||
13 | Au | 1098 | 1034 | 0.76 | |||
14 | Au | 771 | 726 | 0.02 | |||
15 | Au | 286 | 269 | 119.41 | |||
16 | Au | 155 | 146 | 0.23 | |||
17 | Bg | 3639 | 3426 | 0.00 | |||
18 | Bg | 3126 | 2943 | 0.00 | |||
19 | Bg | 1410 | 1328 | 0.00 | |||
20 | Bg | 1344 | 1265 | 0.00 | |||
21 | Bg | 968 | 911 | 0.00 | |||
22 | Bg | 318 | 299 | 0.00 | |||
23 | Bu | 3548 | 3340 | 2.23 | |||
24 | Bu | 3094 | 2913 | 85.59 | |||
25 | Bu | 1710 | 1610 | 44.81 | |||
26 | Bu | 1558 | 1467 | 0.12 | |||
27 | Bu | 1368 | 1288 | 31.64 | |||
28 | Bu | 1120 | 1054 | 6.52 | |||
29 | Bu | 935 | 880 | 387.75 | |||
30 | Bu | 281 | 264 | 20.26 |
A | B | C |
---|---|---|
0.87766 | 0.12492 | 0.11816 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.399 | 0.655 | 0.000 |
C2 | -0.399 | -0.655 | 0.000 |
N3 | -0.399 | 1.883 | 0.000 |
N4 | 0.399 | -1.883 | 0.000 |
H5 | 1.012 | -1.884 | 0.810 |
H6 | 1.012 | -1.884 | -0.810 |
H7 | -1.012 | 1.884 | 0.810 |
H8 | -1.012 | 1.884 | -0.810 |
H9 | -1.054 | -0.677 | -0.877 |
H10 | -1.054 | -0.677 | 0.877 |
H11 | 1.054 | 0.677 | -0.877 |
H12 | 1.054 | 0.677 | 0.877 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5336 | 1.4650 | 2.5382 | 2.7344 | 2.7344 | 2.0389 | 2.0389 | 2.1566 | 2.1566 | 1.0944 | 1.0944 | C2 | 1.5336 | 2.5382 | 1.4650 | 2.0389 | 2.0389 | 2.7344 | 2.7344 | 1.0944 | 1.0944 | 2.1566 | 2.1566 | N3 | 1.4650 | 2.5382 | 3.8504 | 4.1036 | 4.1036 | 1.0155 | 1.0155 | 2.7840 | 2.7840 | 2.0821 | 2.0821 | N4 | 2.5382 | 1.4650 | 3.8504 | 1.0155 | 1.0155 | 4.1036 | 4.1036 | 2.0821 | 2.0821 | 2.7840 | 2.7840 | H5 | 2.7344 | 2.0389 | 4.1036 | 1.0155 | 1.6194 | 4.2771 | 4.5735 | 2.9271 | 2.3934 | 3.0664 | 2.5618 | H6 | 2.7344 | 2.0389 | 4.1036 | 1.0155 | 1.6194 | 4.5735 | 4.2771 | 2.3934 | 2.9271 | 2.5618 | 3.0664 | H7 | 2.0389 | 2.7344 | 1.0155 | 4.1036 | 4.2771 | 4.5735 | 1.6194 | 3.0664 | 2.5618 | 2.9271 | 2.3934 | H8 | 2.0389 | 2.7344 | 1.0155 | 4.1036 | 4.5735 | 4.2771 | 1.6194 | 2.5618 | 3.0664 | 2.3934 | 2.9271 | H9 | 2.1566 | 1.0944 | 2.7840 | 2.0821 | 2.9271 | 2.3934 | 3.0664 | 2.5618 | 1.7536 | 2.5041 | 3.0570 | H10 | 2.1566 | 1.0944 | 2.7840 | 2.0821 | 2.3934 | 2.9271 | 2.5618 | 3.0664 | 1.7536 | 3.0570 | 2.5041 | H11 | 1.0944 | 2.1566 | 2.0821 | 2.7840 | 3.0664 | 2.5618 | 2.9271 | 2.3934 | 2.5041 | 3.0570 | 1.7536 | H12 | 1.0944 | 2.1566 | 2.0821 | 2.7840 | 2.5618 | 3.0664 | 2.3934 | 2.9271 | 3.0570 | 2.5041 | 1.7536 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.639 | C1 | C2 | H9 | 109.160 | |
C1 | C2 | H10 | 109.160 | C1 | N3 | H7 | 109.226 | |
C1 | N3 | H8 | 109.226 | C2 | C1 | N3 | 115.639 | |
C2 | C1 | H11 | 109.160 | C2 | C1 | H12 | 109.160 | |
C2 | N4 | H5 | 109.226 | C2 | N4 | H6 | 109.226 | |
N3 | C1 | H11 | 108.005 | N3 | C1 | H12 | 108.005 | |
N4 | C2 | H9 | 108.005 | N4 | C2 | H10 | 108.005 | |
H5 | N4 | H6 | 105.760 | H7 | N3 | H8 | 105.760 | |
H9 | C2 | H10 | 106.487 | H11 | C1 | H12 | 106.487 |