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 | -189.809504 |
Energy at 298.15K | -189.819891 |
HF Energy | -189.266047 |
Nuclear repulsion energy | 132.086108 |
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 | 3609 | 3334 | 0.00 | |||
2 | Ag | 3144 | 2904 | 0.00 | |||
3 | Ag | 1773 | 1637 | 0.00 | |||
4 | Ag | 1580 | 1460 | 0.00 | |||
5 | Ag | 1494 | 1380 | 0.00 | |||
6 | Ag | 1186 | 1095 | 0.00 | |||
7 | Ag | 1140 | 1053 | 0.00 | |||
8 | Ag | 912 | 843 | 0.00 | |||
9 | Ag | 484 | 447 | 0.00 | |||
10 | Au | 3696 | 3414 | 0.20 | |||
11 | Au | 3204 | 2959 | 75.94 | |||
12 | Au | 1470 | 1358 | 1.52 | |||
13 | Au | 1124 | 1038 | 0.39 | |||
14 | Au | 790 | 730 | 0.23 | |||
15 | Au | 283 | 262 | 131.71 | |||
16 | Au | 156 | 144 | 0.27 | |||
17 | Bg | 3697 | 3415 | 0.00 | |||
18 | Bg | 3177 | 2935 | 0.00 | |||
19 | Bg | 1444 | 1334 | 0.00 | |||
20 | Bg | 1376 | 1271 | 0.00 | |||
21 | Bg | 991 | 916 | 0.00 | |||
22 | Bg | 316 | 292 | 0.00 | |||
23 | Bu | 3607 | 3332 | 0.18 | |||
24 | Bu | 3149 | 2909 | 84.78 | |||
25 | Bu | 1771 | 1636 | 59.40 | |||
26 | Bu | 1596 | 1474 | 0.86 | |||
27 | Bu | 1403 | 1296 | 28.59 | |||
28 | Bu | 1154 | 1066 | 12.04 | |||
29 | Bu | 955 | 882 | 445.97 | |||
30 | Bu | 290 | 268 | 21.36 |
A | B | C |
---|---|---|
0.88302 | 0.12583 | 0.11905 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.398 | 0.653 | 0.000 |
C2 | -0.398 | -0.653 | 0.000 |
N3 | -0.398 | 1.874 | 0.000 |
N4 | 0.398 | -1.874 | 0.000 |
H5 | 1.003 | -1.894 | 0.810 |
H6 | 1.003 | -1.894 | -0.810 |
H7 | -1.003 | 1.894 | 0.810 |
H8 | -1.003 | 1.894 | -0.810 |
H9 | -1.052 | -0.676 | -0.874 |
H10 | -1.052 | -0.676 | 0.874 |
H11 | 1.052 | 0.676 | -0.874 |
H12 | 1.052 | 0.676 | 0.874 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5289 | 1.4571 | 2.5265 | 2.7405 | 2.7405 | 2.0397 | 2.0397 | 2.1527 | 2.1527 | 1.0923 | 1.0923 | C2 | 1.5289 | 2.5265 | 1.4571 | 2.0397 | 2.0397 | 2.7405 | 2.7405 | 1.0923 | 1.0923 | 2.1527 | 2.1527 | N3 | 1.4571 | 2.5265 | 3.8309 | 4.1007 | 4.1007 | 1.0118 | 1.0118 | 2.7742 | 2.7742 | 2.0737 | 2.0737 | N4 | 2.5265 | 1.4571 | 3.8309 | 1.0118 | 1.0118 | 4.1007 | 4.1007 | 2.0737 | 2.0737 | 2.7742 | 2.7742 | H5 | 2.7405 | 2.0397 | 4.1007 | 1.0118 | 1.6207 | 4.2868 | 4.5829 | 2.9233 | 2.3901 | 3.0737 | 2.5718 | H6 | 2.7405 | 2.0397 | 4.1007 | 1.0118 | 1.6207 | 4.5829 | 4.2868 | 2.3901 | 2.9233 | 2.5718 | 3.0737 | H7 | 2.0397 | 2.7405 | 1.0118 | 4.1007 | 4.2868 | 4.5829 | 1.6207 | 3.0737 | 2.5718 | 2.9233 | 2.3901 | H8 | 2.0397 | 2.7405 | 1.0118 | 4.1007 | 4.5829 | 4.2868 | 1.6207 | 2.5718 | 3.0737 | 2.3901 | 2.9233 | H9 | 2.1527 | 1.0923 | 2.7742 | 2.0737 | 2.9233 | 2.3901 | 3.0737 | 2.5718 | 1.7482 | 2.5021 | 3.0523 | H10 | 2.1527 | 1.0923 | 2.7742 | 2.0737 | 2.3901 | 2.9233 | 2.5718 | 3.0737 | 1.7482 | 3.0523 | 2.5021 | H11 | 1.0923 | 2.1527 | 2.0737 | 2.7742 | 3.0737 | 2.5718 | 2.9233 | 2.3901 | 2.5021 | 3.0523 | 1.7482 | H12 | 1.0923 | 2.1527 | 2.0737 | 2.7742 | 2.5718 | 3.0737 | 2.3901 | 2.9233 | 3.0523 | 2.5021 | 1.7482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.563 | C1 | C2 | H9 | 109.287 | |
C1 | C2 | H10 | 109.287 | C1 | N3 | H7 | 110.097 | |
C1 | N3 | H8 | 110.097 | C2 | C1 | N3 | 115.563 | |
C2 | C1 | H11 | 109.287 | C2 | C1 | H12 | 109.287 | |
C2 | N4 | H5 | 110.097 | C2 | N4 | H6 | 110.097 | |
N3 | C1 | H11 | 108.001 | N3 | C1 | H12 | 108.001 | |
N4 | C2 | H9 | 108.001 | N4 | C2 | H10 | 108.001 | |
H5 | N4 | H6 | 106.424 | H7 | N3 | H8 | 106.424 | |
H9 | C2 | H10 | 106.301 | H11 | C1 | H12 | 106.301 |
Electronic state