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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -52.836525 |
Energy at 298.15K | -52.843856 |
HF Energy | -51.954244 |
Nuclear repulsion energy | 118.492309 |
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 | 3657 | 3472 | 99.98 | |||
2 | A | 3226 | 3063 | 3.63 | |||
3 | A | 3103 | 2946 | 17.79 | |||
4 | A | 1580 | 1500 | 34.89 | |||
5 | A | 1528 | 1451 | 0.08 | |||
6 | A | 1446 | 1373 | 16.17 | |||
7 | A | 1443 | 1370 | 16.43 | |||
8 | A | 1339 | 1271 | 10.61 | |||
9 | A | 1190 | 1130 | 9.04 | |||
10 | A | 1135 | 1077 | 2.52 | |||
11 | A | 1111 | 1055 | 25.51 | |||
12 | A | 1056 | 1003 | 10.07 | |||
13 | A | 1013 | 962 | 0.30 | |||
14 | A | 986 | 937 | 1.71 | |||
15 | A | 677 | 643 | 4.58 | |||
16 | A | 326 | 310 | 3.89 | |||
17 | A | 3196 | 3034 | 13.15 | |||
18 | A | 1509 | 1432 | 13.42 | |||
19 | A | 1080 | 1025 | 0.58 | |||
20 | A | 721 | 685 | 25.64 | |||
21 | A | 696 | 660 | 32.35 | |||
22 | A | 616 | 585 | 47.58 | |||
23 | A | 263 | 249 | 0.01 | |||
24 | A | 60 | 57 | 0.62 |
A | B | C |
---|---|---|
0.31499 | 0.11875 | 0.08770 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.193 | -0.052 | 0.000 |
C2 | 0.000 | 0.567 | 0.000 |
C3 | 0.247 | 2.057 | 0.000 |
H4 | 0.811 | 2.363 | 0.898 |
H5 | 0.811 | 2.363 | -0.898 |
H6 | -0.729 | 2.566 | 0.000 |
N7 | 0.964 | -0.400 | 0.000 |
N8 | 0.388 | -1.636 | 0.000 |
N9 | -0.932 | -1.405 | 0.000 |
H10 | 1.982 | -0.325 | 0.000 |
N1 | C2 | C3 | H4 | H5 | H6 | N7 | N8 | N9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3439 | 2.5543 | 3.2641 | 3.2641 | 2.6583 | 2.1850 | 2.2382 | 1.3781 | 3.1870 | C2 | 1.3439 | 1.5113 | 2.1659 | 2.1659 | 2.1278 | 1.3650 | 2.2364 | 2.1806 | 2.1733 | C3 | 2.5543 | 1.5113 | 1.1035 | 1.1035 | 1.1005 | 2.5597 | 3.6960 | 3.6577 | 2.9468 | H4 | 3.2641 | 2.1659 | 1.1035 | 1.7962 | 1.7942 | 2.9090 | 4.1201 | 4.2474 | 3.0659 | H5 | 3.2641 | 2.1659 | 1.1035 | 1.7962 | 1.7942 | 2.9090 | 4.1201 | 4.2474 | 3.0659 | H6 | 2.6583 | 2.1278 | 1.1005 | 1.7942 | 1.7942 | 3.4146 | 4.3474 | 3.9758 | 3.9626 | N7 | 2.1850 | 1.3650 | 2.5597 | 2.9090 | 2.9090 | 3.4146 | 1.3636 | 2.1457 | 1.0211 | N8 | 2.2382 | 2.2364 | 3.6960 | 4.1201 | 4.1201 | 4.3474 | 1.3636 | 1.3400 | 2.0642 | N9 | 1.3781 | 2.1806 | 3.6577 | 4.2474 | 4.2474 | 3.9758 | 2.1457 | 1.3400 | 3.1079 | H10 | 3.1870 | 2.1733 | 2.9468 | 3.0659 | 3.0659 | 3.9626 | 1.0211 | 2.0642 | 3.1079 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 126.819 | N1 | C2 | N7 | 107.529 | |
N1 | N9 | N8 | 110.855 | C2 | N1 | N9 | 106.466 | |
C2 | C3 | H4 | 110.894 | C2 | C3 | H5 | 110.894 | |
C2 | C3 | H6 | 108.077 | C2 | N7 | N8 | 110.096 | |
C2 | N7 | H10 | 130.695 | C3 | C2 | N7 | 125.652 | |
H4 | C3 | H5 | 108.954 | H4 | C3 | H6 | 108.990 | |
H5 | C3 | H6 | 108.990 | N7 | N8 | N9 | 105.055 | |
N8 | N7 | H10 | 119.209 |
Electronic state