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 | -190.007750 |
Energy at 298.15K | -190.018055 |
HF Energy | -189.308247 |
Nuclear repulsion energy | 131.748046 |
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 | 3544 | 3356 | 0.00 | |||
2 | Ag | 3071 | 2908 | 0.00 | |||
3 | Ag | 1743 | 1651 | 0.00 | |||
4 | Ag | 1518 | 1437 | 0.00 | |||
5 | Ag | 1425 | 1349 | 0.00 | |||
6 | Ag | 1158 | 1096 | 0.00 | |||
7 | Ag | 1105 | 1047 | 0.00 | |||
8 | Ag | 892 | 845 | 0.00 | |||
9 | Ag | 468 | 444 | 0.00 | |||
10 | Au | 3640 | 3447 | 0.06 | |||
11 | Au | 3142 | 2976 | 69.08 | |||
12 | Au | 1438 | 1362 | 2.90 | |||
13 | Au | 1101 | 1043 | 0.13 | |||
14 | Au | 761 | 721 | 0.27 | |||
15 | Au | 277 | 262 | 120.86 | |||
16 | Au | 153 | 145 | 0.79 | |||
17 | Bg | 3640 | 3448 | 0.00 | |||
18 | Bg | 3116 | 2951 | 0.00 | |||
19 | Bg | 1407 | 1333 | 0.00 | |||
20 | Bg | 1339 | 1268 | 0.00 | |||
21 | Bg | 967 | 916 | 0.00 | |||
22 | Bg | 307 | 290 | 0.00 | |||
23 | Bu | 3543 | 3356 | 1.84 | |||
24 | Bu | 3078 | 2915 | 84.05 | |||
25 | Bu | 1741 | 1649 | 70.62 | |||
26 | Bu | 1535 | 1454 | 2.99 | |||
27 | Bu | 1353 | 1282 | 21.05 | |||
28 | Bu | 1123 | 1064 | 7.34 | |||
29 | Bu | 936 | 887 | 462.05 | |||
30 | Bu | 276 | 262 | 21.15 |
A | B | C |
---|---|---|
0.88241 | 0.12488 | 0.11827 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.397 | 0.655 | 0.000 |
C2 | -0.397 | -0.655 | 0.000 |
N3 | -0.397 | 1.882 | 0.000 |
N4 | 0.397 | -1.882 | 0.000 |
H5 | 0.999 | -1.899 | 0.815 |
H6 | 0.999 | -1.899 | -0.815 |
H7 | -0.999 | 1.899 | 0.815 |
H8 | -0.999 | 1.899 | -0.815 |
H9 | -1.053 | -0.676 | -0.878 |
H10 | -1.053 | -0.676 | 0.878 |
H11 | 1.053 | 0.676 | -0.878 |
H12 | 1.053 | 0.676 | 0.878 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5326 | 1.4608 | 2.5371 | 2.7477 | 2.7477 | 2.0392 | 2.0392 | 2.1551 | 2.1551 | 1.0958 | 1.0958 | C2 | 1.5326 | 2.5371 | 1.4608 | 2.0392 | 2.0392 | 2.7477 | 2.7477 | 1.0958 | 1.0958 | 2.1551 | 2.1551 | N3 | 1.4608 | 2.5371 | 3.8462 | 4.1114 | 4.1114 | 1.0132 | 1.0132 | 2.7825 | 2.7825 | 2.0797 | 2.0797 | N4 | 2.5371 | 1.4608 | 3.8462 | 1.0132 | 1.0132 | 4.1114 | 4.1114 | 2.0797 | 2.0797 | 2.7825 | 2.7825 | H5 | 2.7477 | 2.0392 | 4.1114 | 1.0132 | 1.6292 | 4.2910 | 4.5899 | 2.9273 | 2.3893 | 3.0816 | 2.5760 | H6 | 2.7477 | 2.0392 | 4.1114 | 1.0132 | 1.6292 | 4.5899 | 4.2910 | 2.3893 | 2.9273 | 2.5760 | 3.0816 | H7 | 2.0392 | 2.7477 | 1.0132 | 4.1114 | 4.2910 | 4.5899 | 1.6292 | 3.0816 | 2.5760 | 2.9273 | 2.3893 | H8 | 2.0392 | 2.7477 | 1.0132 | 4.1114 | 4.5899 | 4.2910 | 1.6292 | 2.5760 | 3.0816 | 2.3893 | 2.9273 | H9 | 2.1551 | 1.0958 | 2.7825 | 2.0797 | 2.9273 | 2.3893 | 3.0816 | 2.5760 | 1.7555 | 2.5021 | 3.0565 | H10 | 2.1551 | 1.0958 | 2.7825 | 2.0797 | 2.3893 | 2.9273 | 2.5760 | 3.0816 | 1.7555 | 3.0565 | 2.5021 | H11 | 1.0958 | 2.1551 | 2.0797 | 2.7825 | 3.0816 | 2.5760 | 2.9273 | 2.3893 | 2.5021 | 3.0565 | 1.7555 | H12 | 1.0958 | 2.1551 | 2.0797 | 2.7825 | 2.5760 | 3.0816 | 2.3893 | 2.9273 | 3.0565 | 2.5021 | 1.7555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.881 | C1 | C2 | H9 | 109.028 | |
C1 | C2 | H10 | 109.028 | C1 | N3 | H7 | 109.698 | |
C1 | N3 | H8 | 109.698 | C2 | C1 | N3 | 115.881 | |
C2 | C1 | H11 | 109.028 | C2 | C1 | H12 | 109.028 | |
C2 | N4 | H5 | 109.698 | C2 | N4 | H6 | 109.698 | |
N3 | C1 | H11 | 108.023 | N3 | C1 | H12 | 108.023 | |
N4 | C2 | H9 | 108.023 | N4 | C2 | H10 | 108.023 | |
H5 | N4 | H6 | 107.026 | H7 | N3 | H8 | 107.026 | |
H9 | C2 | H10 | 106.455 | H11 | C1 | H12 | 106.455 |
Electronic state