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 | -187.377963 |
Energy at 298.15K | -187.385354 |
HF Energy | -186.994666 |
Nuclear repulsion energy | 118.116758 |
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 | 3208 | 2988 | 0.00 | |||
2 | Ag | 3122 | 2909 | 0.00 | |||
3 | Ag | 1609 | 1499 | 0.00 | |||
4 | Ag | 1547 | 1442 | 0.00 | |||
5 | Ag | 1479 | 1377 | 0.00 | |||
6 | Ag | 1237 | 1152 | 0.00 | |||
7 | Ag | 900 | 838 | 0.00 | |||
8 | Ag | 597 | 556 | 0.00 | |||
9 | Au | 3196 | 2977 | 30.98 | |||
10 | Au | 1597 | 1488 | 13.83 | |||
11 | Au | 1187 | 1105 | 0.22 | |||
12 | Au | 287 | 268 | 8.41 | |||
13 | Au | 153 | 142 | 2.44 | |||
14 | Bg | 3196 | 2977 | 0.00 | |||
15 | Bg | 1596 | 1487 | 0.00 | |||
16 | Bg | 1089 | 1014 | 0.00 | |||
17 | Bg | 209 | 194 | 0.00 | |||
18 | Bu | 3207 | 2988 | 26.22 | |||
19 | Bu | 3119 | 2906 | 27.40 | |||
20 | Bu | 1596 | 1487 | 18.99 | |||
21 | Bu | 1496 | 1394 | 4.05 | |||
22 | Bu | 1195 | 1114 | 0.45 | |||
23 | Bu | 984 | 917 | 1.34 | |||
24 | Bu | 346 | 322 | 16.40 |
A | B | C |
---|---|---|
1.35757 | 0.14319 | 0.13616 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.383 | 0.502 | 0.000 |
N2 | -0.383 | -0.502 | 0.000 |
C3 | -0.383 | 1.794 | 0.000 |
C4 | 0.383 | -1.794 | 0.000 |
H5 | -1.458 | 1.610 | 0.000 |
H6 | 1.458 | -1.610 | 0.000 |
H7 | -0.085 | 2.355 | 0.887 |
H8 | -0.085 | 2.355 | -0.887 |
H9 | 0.085 | -2.355 | 0.887 |
H10 | 0.085 | -2.355 | -0.887 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2636 | 1.5016 | 2.2960 | 2.1486 | 2.3699 | 2.1066 | 2.1066 | 3.0064 | 3.0064 | N2 | 1.2636 | 2.2960 | 1.5016 | 2.3699 | 2.1486 | 3.0064 | 3.0064 | 2.1066 | 2.1066 | C3 | 1.5016 | 2.2960 | 3.6682 | 1.0904 | 3.8696 | 1.0908 | 1.0908 | 4.2681 | 4.2681 | C4 | 2.2960 | 1.5016 | 3.6682 | 3.8696 | 1.0904 | 4.2681 | 4.2681 | 1.0908 | 1.0908 | H5 | 2.1486 | 2.3699 | 1.0904 | 3.8696 | 4.3439 | 1.7959 | 1.7959 | 4.3460 | 4.3460 | H6 | 2.3699 | 2.1486 | 3.8696 | 1.0904 | 4.3439 | 4.3460 | 4.3460 | 1.7959 | 1.7959 | H7 | 2.1066 | 3.0064 | 1.0908 | 4.2681 | 1.7959 | 4.3460 | 1.7731 | 4.7130 | 5.0355 | H8 | 2.1066 | 3.0064 | 1.0908 | 4.2681 | 1.7959 | 4.3460 | 1.7731 | 5.0355 | 4.7130 | H9 | 3.0064 | 2.1066 | 4.2681 | 1.0908 | 4.3460 | 1.7959 | 4.7130 | 5.0355 | 1.7731 | H10 | 3.0064 | 2.1066 | 4.2681 | 1.0908 | 4.3460 | 1.7959 | 5.0355 | 4.7130 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 111.979 | N1 | C3 | H5 | 110.984 | |
N1 | C3 | H7 | 107.647 | N1 | C3 | H8 | 107.647 | |
N2 | N1 | C3 | 111.979 | N2 | C4 | H6 | 110.984 | |
N2 | C4 | H9 | 107.647 | N2 | C4 | H10 | 107.647 | |
H5 | C3 | H7 | 110.849 | H5 | C3 | H8 | 110.849 | |
H6 | C4 | H9 | 110.849 | H6 | C4 | H10 | 110.849 | |
H7 | C3 | H8 | 108.739 | H9 | C4 | H10 | 108.739 |