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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -295.874881 |
Energy at 298.15K | -295.880753 |
Nuclear repulsion energy | 216.354154 |
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 | 3447 | 3248 | 0.00 | |||
2 | Ag | 1733 | 1633 | 0.00 | |||
3 | Ag | 1178 | 1110 | 0.00 | |||
4 | Ag | 825 | 778 | 0.00 | |||
5 | Au | 451 | 425 | 0.00 | |||
6 | B1u | 3445 | 3246 | 9.27 | |||
7 | B1u | 1380 | 1301 | 79.95 | |||
8 | B1u | 1191 | 1122 | 6.42 | |||
9 | B2g | 1103 | 1039 | 0.00 | |||
10 | B2g | 898 | 846 | 0.00 | |||
11 | B2u | 1647 | 1552 | 0.99 | |||
12 | B2u | 1274 | 1200 | 23.59 | |||
13 | B2u | 886 | 835 | 99.92 | |||
14 | B3g | 1792 | 1688 | 0.00 | |||
15 | B3g | 1449 | 1366 | 0.00 | |||
16 | B3g | 707 | 666 | 0.00 | |||
17 | B3u | 1035 | 975 | 1.17 | |||
18 | B3u | 409 | 386 | 57.79 |
A | B | C |
---|---|---|
0.22523 | 0.20801 | 0.10814 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.268 |
C2 | 0.000 | 0.000 | -1.268 |
N3 | 0.000 | 1.203 | 0.670 |
N4 | 0.000 | -1.203 | 0.670 |
N5 | 0.000 | -1.203 | -0.670 |
N6 | 0.000 | 1.203 | -0.670 |
H7 | 0.000 | 0.000 | 2.353 |
H8 | 0.000 | 0.000 | -2.353 |
C1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 2.5356 | 1.3434 | 1.3434 | 2.2804 | 2.2804 | 1.0853 | 3.6209 | C2 | 2.5356 | 2.2804 | 2.2804 | 1.3434 | 1.3434 | 3.6209 | 1.0853 | N3 | 1.3434 | 2.2804 | 2.4057 | 2.7533 | 1.3391 | 2.0691 | 3.2532 | N4 | 1.3434 | 2.2804 | 2.4057 | 1.3391 | 2.7533 | 2.0691 | 3.2532 | N5 | 2.2804 | 1.3434 | 2.7533 | 1.3391 | 2.4057 | 3.2532 | 2.0691 | N6 | 2.2804 | 1.3434 | 1.3391 | 2.7533 | 2.4057 | 3.2532 | 2.0691 | H7 | 1.0853 | 3.6209 | 2.0691 | 2.0691 | 3.2532 | 3.2532 | 4.7062 | H8 | 3.6209 | 1.0853 | 3.2532 | 3.2532 | 2.0691 | 2.0691 | 4.7062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | N6 | 117.449 | C1 | N4 | N5 | 117.449 | |
C2 | N5 | N4 | 117.449 | C2 | N6 | N3 | 117.449 | |
N3 | C1 | N4 | 125.102 | N3 | C1 | H7 | 117.449 | |
N4 | C1 | H7 | 117.449 | N5 | C2 | N6 | 125.102 | |
N5 | C2 | H8 | 117.449 | N6 | C2 | H8 | 117.449 |