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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -313.081351 |
Energy at 298.15K | -313.088719 |
HF Energy | -311.915072 |
Nuclear repulsion energy | 231.224126 |
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 | 3682 | 3503 | 46.18 | |||
2 | A | 3677 | 3499 | 101.90 | |||
3 | A | 3578 | 3404 | 38.07 | |||
4 | A | 1666 | 1585 | 172.07 | |||
5 | A | 1616 | 1538 | 77.19 | |||
6 | A | 1510 | 1437 | 25.23 | |||
7 | A | 1367 | 1301 | 1.10 | |||
8 | A | 1193 | 1136 | 6.52 | |||
9 | A | 1159 | 1102 | 18.05 | |||
10 | A | 1117 | 1063 | 6.08 | |||
11 | A | 1101 | 1048 | 11.68 | |||
12 | A | 1066 | 1014 | 22.80 | |||
13 | A | 1010 | 961 | 0.21 | |||
14 | A | 780 | 742 | 110.25 | |||
15 | A | 731 | 696 | 3.61 | |||
16 | A | 727 | 692 | 3.57 | |||
17 | A | 683 | 650 | 158.01 | |||
18 | A | 570 | 543 | 59.07 | |||
19 | A | 386 | 367 | 10.36 | |||
20 | A | 307 | 292 | 1.94 | |||
21 | A | 225 | 214 | 48.23 |
A | B | C |
---|---|---|
0.33422 | 0.12815 | 0.09308 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.620 | -0.044 | -0.003 |
H2 | 0.001 | 2.006 | -0.072 |
N3 | 0.201 | 1.022 | -0.007 |
N4 | 1.483 | 0.591 | 0.006 |
N5 | 1.410 | -0.711 | 0.006 |
N6 | 0.118 | -1.138 | 0.015 |
H7 | -2.417 | 0.692 | 0.527 |
H8 | -2.397 | -0.897 | 0.041 |
N9 | -1.993 | 0.018 | -0.089 |
C1 | H2 | N3 | N4 | N5 | N6 | H7 | H8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.1426 | 1.3449 | 2.1959 | 2.1365 | 1.3194 | 2.0137 | 1.9718 | 1.3770 | H2 | 2.1426 | 1.0059 | 2.0502 | 3.0616 | 3.1469 | 2.8165 | 3.7667 | 2.8153 | N3 | 1.3449 | 1.0059 | 1.3527 | 2.1135 | 2.1614 | 2.6922 | 3.2297 | 2.4134 | N4 | 2.1959 | 2.0502 | 1.3527 | 1.3040 | 2.2022 | 3.9361 | 4.1550 | 3.5233 | N5 | 2.1365 | 3.0616 | 2.1135 | 1.3040 | 1.3606 | 4.1098 | 3.8114 | 3.4811 | N6 | 1.3194 | 3.1469 | 2.1614 | 2.2022 | 1.3606 | 3.1685 | 2.5264 | 2.4084 | H7 | 2.0137 | 2.8165 | 2.6922 | 3.9361 | 4.1098 | 3.1685 | 1.6620 | 1.0074 | H8 | 1.9718 | 3.7667 | 3.2297 | 4.1550 | 3.8114 | 2.5264 | 1.6620 | 1.0087 | N9 | 1.3770 | 2.8153 | 2.4134 | 3.5233 | 3.4811 | 2.4084 | 1.0074 | 1.0087 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H2 | 130.866 | C1 | N3 | N4 | 108.981 | |
C1 | N6 | N5 | 105.716 | C1 | N9 | H7 | 114.354 | |
C1 | N9 | H8 | 110.537 | H2 | N3 | N4 | 120.031 | |
N3 | C1 | N6 | 108.433 | N3 | C1 | N9 | 124.910 | |
N3 | N4 | N5 | 105.401 | N4 | N5 | N6 | 111.460 | |
N6 | C1 | N9 | 126.540 | H7 | N9 | H8 | 111.053 |