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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -225.700661 |
Energy at 298.15K | -225.706065 |
HF Energy | -224.883828 |
Nuclear repulsion energy | 162.769626 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3678 | 3541 | ||||
2 | A' | 3300 | 3177 | ||||
3 | A' | 3274 | 3151 | ||||
4 | A' | 3272 | 3149 | ||||
5 | A' | 1560 | 1501 | ||||
6 | A' | 1512 | 1455 | ||||
7 | A' | 1449 | 1395 | ||||
8 | A' | 1366 | 1314 | ||||
9 | A' | 1292 | 1243 | ||||
10 | A' | 1156 | 1113 | ||||
11 | A' | 1147 | 1104 | ||||
12 | A' | 1102 | 1061 | ||||
13 | A' | 1079 | 1039 | ||||
14 | A' | 939 | 904 | ||||
15 | A' | 905 | 871 | ||||
16 | A" | 747 | 719 | ||||
17 | A" | 713 | 686 | ||||
18 | A" | 656 | 631 | ||||
19 | A" | 625 | 602 | ||||
20 | A" | 540 | 520 | ||||
21 | A" | 187 | 180 |
A | B | C |
---|---|---|
0.32418 | 0.31117 | 0.15877 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.109 | 0.000 |
C2 | -1.091 | 0.282 | 0.000 |
C3 | 1.122 | 0.300 | 0.000 |
N4 | -0.747 | -0.990 | 0.000 |
C5 | 0.639 | -0.984 | 0.000 |
H6 | -0.012 | 2.116 | 0.000 |
H7 | -2.101 | 0.662 | 0.000 |
H8 | 2.121 | 0.704 | 0.000 |
H9 | 1.200 | -1.905 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3685 | 1.3830 | 2.2277 | 2.1880 | 1.0074 | 2.1476 | 2.1593 | 3.2438 | C2 | 1.3685 | 2.2128 | 1.3173 | 2.1430 | 2.1277 | 1.0794 | 3.2393 | 3.1670 | C3 | 1.3830 | 2.2128 | 2.2716 | 1.3724 | 2.1408 | 3.2431 | 1.0775 | 2.2067 | N4 | 2.2277 | 1.3173 | 2.2716 | 1.3860 | 3.1918 | 2.1357 | 3.3314 | 2.1517 | C5 | 2.1880 | 2.1430 | 1.3724 | 1.3860 | 3.1676 | 3.1959 | 2.2468 | 1.0786 | H6 | 1.0074 | 2.1277 | 2.1408 | 3.1918 | 3.1676 | 2.5448 | 2.5580 | 4.1997 | H7 | 2.1476 | 1.0794 | 3.2431 | 2.1357 | 3.1959 | 2.5448 | 4.2220 | 4.1816 | H8 | 2.1593 | 3.2393 | 1.0775 | 3.3314 | 2.2468 | 2.5580 | 4.2220 | 2.7669 | H9 | 3.2438 | 3.1670 | 2.2067 | 2.1517 | 1.0786 | 4.1997 | 4.1816 | 2.7669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 112.065 | N1 | C2 | H7 | 122.202 | |
N1 | C3 | C5 | 105.135 | N1 | C3 | H8 | 122.222 | |
C2 | N1 | C3 | 107.068 | C2 | N1 | H6 | 126.482 | |
C2 | N4 | C5 | 104.859 | C3 | N1 | H6 | 126.450 | |
C3 | C5 | N4 | 110.873 | C3 | C5 | H9 | 127.995 | |
N4 | C2 | H7 | 125.733 | N4 | C5 | H9 | 121.131 | |
C5 | C3 | H8 | 132.643 |