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 | -222.976381 |
Energy at 298.15K | -222.982006 |
HF Energy | -222.865753 |
Nuclear repulsion energy | 155.086816 |
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' | 3499 | 3499 | 4.02 | |||
2 | A' | 3493 | 3493 | 11.11 | |||
3 | A' | 3361 | 3361 | 6.50 | |||
4 | A' | 1652 | 1652 | 8.64 | |||
5 | A' | 1609 | 1609 | 5.34 | |||
6 | A' | 1550 | 1550 | 2.20 | |||
7 | A' | 1379 | 1379 | 3.78 | |||
8 | A' | 1350 | 1350 | 19.18 | |||
9 | A' | 1308 | 1308 | 0.31 | |||
10 | A' | 1029 | 1029 | 13.58 | |||
11 | A' | 1012 | 1012 | 5.24 | |||
12 | A' | 991 | 991 | 7.35 | |||
13 | A' | 882 | 882 | 5.73 | |||
14 | A' | 860 | 860 | 2.37 | |||
15 | A" | 3467 | 3467 | 1.98 | |||
16 | A" | 1222 | 1222 | 0.63 | |||
17 | A" | 1025 | 1025 | 4.21 | |||
18 | A" | 935 | 935 | 0.20 | |||
19 | A" | 789 | 789 | 7.91 | |||
20 | A" | 552 | 552 | 8.17 | |||
21 | A" | 371 | 371 | 6.96 |
A | B | C |
---|---|---|
0.30117 | 0.26974 | 0.14632 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.267 | 0.357 | 0.000 |
C2 | 0.000 | 1.171 | 0.000 |
N3 | 1.169 | 0.539 | 0.000 |
C4 | 0.757 | -0.937 | 0.000 |
C5 | -0.780 | -0.883 | 0.000 |
H6 | -0.083 | 2.269 | 0.000 |
H7 | 1.170 | -1.436 | 0.899 |
H8 | 1.170 | -1.436 | -0.899 |
H9 | -1.433 | -1.769 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.5057 | 2.4426 | 2.4015 | 1.3317 | 2.2496 | 3.1553 | 3.1553 | 2.1322 | C2 | 1.5057 | 1.3288 | 2.2393 | 2.1969 | 1.1018 | 2.9947 | 2.9947 | 3.2706 | N3 | 2.4426 | 1.3288 | 1.5326 | 2.4129 | 2.1355 | 2.1695 | 2.1695 | 3.4787 | C4 | 2.4015 | 2.2393 | 1.5326 | 1.5379 | 3.3144 | 1.1077 | 1.1077 | 2.3429 | C5 | 1.3317 | 2.1969 | 2.4129 | 1.5379 | 3.2287 | 2.2171 | 2.2171 | 1.1008 | H6 | 2.2496 | 1.1018 | 2.1355 | 3.3144 | 3.2287 | 4.0128 | 4.0128 | 4.2584 | H7 | 3.1553 | 2.9947 | 2.1695 | 1.1077 | 2.2171 | 4.0128 | 1.7975 | 2.7742 | H8 | 3.1553 | 2.9947 | 2.1695 | 1.1077 | 2.2171 | 4.0128 | 1.7975 | 2.7742 | H9 | 2.1322 | 3.2706 | 3.4787 | 2.3429 | 1.1008 | 4.2584 | 2.7742 | 2.7742 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 118.895 | N1 | C2 | H6 | 118.432 | |
N1 | C5 | C4 | 113.436 | N1 | C5 | H9 | 122.174 | |
C2 | N1 | C5 | 101.302 | C2 | N3 | C4 | 102.767 | |
N3 | C2 | H6 | 122.673 | N3 | C4 | C5 | 103.600 | |
N3 | C4 | H7 | 109.457 | N3 | C4 | H8 | 109.457 | |
C4 | C5 | H9 | 124.390 | C5 | C4 | H7 | 112.861 | |
C5 | C4 | H8 | 112.861 | H7 | C4 | H8 | 108.464 |