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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -67.338604 |
Energy at 298.15K | -67.337025 |
HF Energy | -66.042672 |
Nuclear repulsion energy | 149.783146 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2110 | 2011 | 0.00 | |||
2 | A1 | 577 | 550 | 0.00 | |||
3 | E | 549 | 523 | 0.00 | |||
3 | E | 549 | 523 | 0.00 | |||
4 | E | 105 | 100 | 0.00 | |||
4 | E | 105 | 100 | 0.00 | |||
5 | T1 | 311 | 296 | 0.00 | |||
5 | T1 | 311 | 296 | 0.00 | |||
5 | T1 | 311 | 296 | 0.00 | |||
6 | T2 | 2121 | 2021 | 35.77 | |||
6 | T2 | 2121 | 2021 | 35.77 | |||
6 | T2 | 2121 | 2021 | 35.77 | |||
7 | T2 | 1080 | 1029 | 36.95 | |||
7 | T2 | 1080 | 1029 | 36.95 | |||
7 | T2 | 1080 | 1029 | 36.95 | |||
8 | T2 | 534 | 509 | 0.66 | |||
8 | T2 | 534 | 509 | 0.66 | |||
8 | T2 | 534 | 509 | 0.66 | |||
9 | T2 | 134 | 128 | 10.88 | |||
9 | T2 | 134 | 128 | 10.88 | |||
9 | T2 | 134 | 128 | 10.88 |
A | B | C |
---|---|---|
0.04975 | 0.04975 | 0.04975 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.860 | 0.860 | 0.860 |
C3 | -0.860 | -0.860 | 0.860 |
C4 | -0.860 | 0.860 | -0.860 |
C5 | 0.860 | -0.860 | -0.860 |
N6 | 1.546 | 1.546 | 1.546 |
N7 | -1.546 | -1.546 | 1.546 |
N8 | -1.546 | 1.546 | -1.546 |
N9 | 1.546 | -1.546 | -1.546 |
C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4899 | 1.4899 | 1.4899 | 1.4899 | 2.6781 | 2.6781 | 2.6781 | 2.6781 | C2 | 1.4899 | 2.4330 | 2.4330 | 2.4330 | 1.1881 | 3.4716 | 3.4716 | 3.4716 | C3 | 1.4899 | 2.4330 | 2.4330 | 2.4330 | 3.4716 | 1.1881 | 3.4716 | 3.4716 | C4 | 1.4899 | 2.4330 | 2.4330 | 2.4330 | 3.4716 | 3.4716 | 1.1881 | 3.4716 | C5 | 1.4899 | 2.4330 | 2.4330 | 2.4330 | 3.4716 | 3.4716 | 3.4716 | 1.1881 | N6 | 2.6781 | 1.1881 | 3.4716 | 3.4716 | 3.4716 | 4.3732 | 4.3732 | 4.3732 | N7 | 2.6781 | 3.4716 | 1.1881 | 3.4716 | 3.4716 | 4.3732 | 4.3732 | 4.3732 | N8 | 2.6781 | 3.4716 | 3.4716 | 1.1881 | 3.4716 | 4.3732 | 4.3732 | 4.3732 | N9 | 2.6781 | 3.4716 | 3.4716 | 3.4716 | 1.1881 | 4.3732 | 4.3732 | 4.3732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 180.000 | C1 | C3 | N7 | 180.000 | |
C1 | C4 | N8 | 180.000 | C1 | C5 | N9 | 180.000 | |
C2 | C1 | C3 | 109.471 | C2 | C1 | C4 | 109.471 | |
C2 | C1 | C5 | 109.471 | C3 | C1 | C4 | 109.471 | |
C3 | C1 | C5 | 109.471 | C4 | C1 | C5 | 109.471 |