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 | -188.610143 |
Energy at 298.15K | -188.620367 |
HF Energy | -188.212455 |
Nuclear repulsion energy | 129.816291 |
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 | 3426 | 3260 | 0.00 | |||
2 | Ag | 3076 | 2927 | 0.00 | |||
3 | Ag | 1759 | 1674 | 0.00 | |||
4 | Ag | 1572 | 1496 | 0.00 | |||
5 | Ag | 1428 | 1359 | 0.00 | |||
6 | Ag | 1117 | 1062 | 0.00 | |||
7 | Ag | 1009 | 960 | 0.00 | |||
8 | Ag | 782 | 744 | 0.00 | |||
9 | Ag | 459 | 437 | 0.00 | |||
10 | Au | 3528 | 3356 | 1.91 | |||
11 | Au | 3143 | 2990 | 59.54 | |||
12 | Au | 1434 | 1364 | 3.62 | |||
13 | Au | 1113 | 1059 | 0.24 | |||
14 | Au | 769 | 732 | 0.56 | |||
15 | Au | 292 | 278 | 139.43 | |||
16 | Au | 154 | 146 | 0.47 | |||
17 | Bg | 3528 | 3356 | 0.00 | |||
18 | Bg | 3116 | 2965 | 0.00 | |||
19 | Bg | 1413 | 1344 | 0.00 | |||
20 | Bg | 1355 | 1289 | 0.00 | |||
21 | Bg | 966 | 919 | 0.00 | |||
22 | Bg | 320 | 304 | 0.00 | |||
23 | Bu | 3426 | 3259 | 3.00 | |||
24 | Bu | 3084 | 2934 | 64.93 | |||
25 | Bu | 1759 | 1673 | 36.81 | |||
26 | Bu | 1590 | 1512 | 1.46 | |||
27 | Bu | 1369 | 1302 | 7.73 | |||
28 | Bu | 1074 | 1022 | 17.60 | |||
29 | Bu | 804 | 765 | 491.00 | |||
30 | Bu | 264 | 251 | 20.49 |
A | B | C |
---|---|---|
0.85712 | 0.12102 | 0.11465 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.410 | 0.661 | 0.000 |
C2 | -0.410 | -0.661 | 0.000 |
N3 | -0.410 | 1.908 | 0.000 |
N4 | 0.410 | -1.908 | 0.000 |
H5 | 1.002 | -1.955 | 0.834 |
H6 | 1.002 | -1.955 | -0.834 |
H7 | -1.002 | 1.955 | 0.834 |
H8 | -1.002 | 1.955 | -0.834 |
H9 | -1.057 | -0.680 | -0.885 |
H10 | -1.057 | -0.680 | 0.885 |
H11 | 1.057 | 0.680 | -0.885 |
H12 | 1.057 | 0.680 | 0.885 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5554 | 1.4930 | 2.5691 | 2.8088 | 2.8088 | 2.0892 | 2.0892 | 2.1758 | 2.1758 | 1.0965 | 1.0965 | C2 | 1.5554 | 2.5691 | 1.4930 | 2.0892 | 2.0892 | 2.8088 | 2.8088 | 1.0965 | 1.0965 | 2.1758 | 2.1758 | N3 | 1.4930 | 2.5691 | 3.9038 | 4.1972 | 4.1972 | 1.0236 | 1.0236 | 2.8111 | 2.8111 | 2.1081 | 2.1081 | N4 | 2.5691 | 1.4930 | 3.9038 | 1.0236 | 1.0236 | 4.1972 | 4.1972 | 2.1081 | 2.1081 | 2.8111 | 2.8111 | H5 | 2.8088 | 2.0892 | 4.1972 | 1.0236 | 1.6676 | 4.3941 | 4.6998 | 2.9698 | 2.4223 | 3.1470 | 2.6366 | H6 | 2.8088 | 2.0892 | 4.1972 | 1.0236 | 1.6676 | 4.6998 | 4.3941 | 2.4223 | 2.9698 | 2.6366 | 3.1470 | H7 | 2.0892 | 2.8088 | 1.0236 | 4.1972 | 4.3941 | 4.6998 | 1.6676 | 3.1470 | 2.6366 | 2.9698 | 2.4223 | H8 | 2.0892 | 2.8088 | 1.0236 | 4.1972 | 4.6998 | 4.3941 | 1.6676 | 2.6366 | 3.1470 | 2.4223 | 2.9698 | H9 | 2.1758 | 1.0965 | 2.8111 | 2.1081 | 2.9698 | 2.4223 | 3.1470 | 2.6366 | 1.7704 | 2.5139 | 3.0747 | H10 | 2.1758 | 1.0965 | 2.8111 | 2.1081 | 2.4223 | 2.9698 | 2.6366 | 3.1470 | 1.7704 | 3.0747 | 2.5139 | H11 | 1.0965 | 2.1758 | 2.1081 | 2.8111 | 3.1470 | 2.6366 | 2.9698 | 2.4223 | 2.5139 | 3.0747 | 1.7704 | H12 | 1.0965 | 2.1758 | 2.1081 | 2.8111 | 2.6366 | 3.1470 | 2.4223 | 2.9698 | 3.0747 | 2.5139 | 1.7704 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 114.851 | C1 | C2 | H9 | 109.034 | |
C1 | C2 | H10 | 109.034 | C1 | N3 | H7 | 110.854 | |
C1 | N3 | H8 | 110.854 | C2 | C1 | N3 | 114.851 | |
C2 | C1 | H11 | 109.034 | C2 | C1 | H12 | 109.034 | |
C2 | N4 | H5 | 110.854 | C2 | N4 | H6 | 110.854 | |
N3 | C1 | H11 | 108.015 | N3 | C1 | H12 | 108.015 | |
N4 | C2 | H9 | 108.015 | N4 | C2 | H10 | 108.015 | |
H5 | N4 | H6 | 109.095 | H7 | N3 | H8 | 109.095 | |
H9 | C2 | H10 | 107.661 | H11 | C1 | H12 | 107.661 |
Electronic state