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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -225.693759 |
Energy at 298.15K | -225.699654 |
HF Energy | -224.793221 |
Nuclear repulsion energy | 166.449912 |
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 | 3260 | 3117 | ||||
2 | A1 | 3091 | 2955 | ||||
3 | A1 | 1690 | 1616 | ||||
4 | A1 | 1443 | 1379 | ||||
5 | A1 | 1405 | 1344 | ||||
6 | A1 | 1257 | 1202 | ||||
7 | A1 | 1036 | 990 | ||||
8 | A1 | 929 | 888 | ||||
9 | A2 | 1154 | 1103 | ||||
10 | A2 | 808 | 773 | ||||
11 | A2 | 510 | 488 | ||||
12 | B1 | 3140 | 3002 | ||||
13 | B1 | 1027 | 981 | ||||
14 | B1 | 797 | 762 | ||||
15 | B1 | 310 | 296 | ||||
16 | B2 | 3245 | 3103 | ||||
17 | B2 | 1749 | 1672 | ||||
18 | B2 | 1410 | 1348 | ||||
19 | B2 | 1267 | 1211 | ||||
20 | B2 | 1090 | 1042 | ||||
21 | B2 | 929 | 888 |
A | B | C |
---|---|---|
0.36200 | 0.30231 | 0.17013 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.208 |
N2 | 0.000 | 0.997 | 0.282 |
N3 | 0.000 | -0.997 | 0.282 |
C4 | 0.000 | 0.728 | -0.949 |
C5 | 0.000 | -0.728 | -0.949 |
H6 | -0.897 | 0.000 | 1.829 |
H7 | 0.897 | 0.000 | 1.829 |
H8 | 0.000 | 1.474 | -1.730 |
H9 | 0.000 | -1.474 | -1.730 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3610 | 1.3610 | 2.2767 | 2.2767 | 1.0915 | 1.0915 | 3.2871 | 3.2871 | N2 | 1.3610 | 1.9945 | 1.2602 | 2.1193 | 2.0481 | 2.0481 | 2.0677 | 3.1866 | N3 | 1.3610 | 1.9945 | 2.1193 | 1.2602 | 2.0481 | 2.0481 | 3.1866 | 2.0677 | C4 | 2.2767 | 1.2602 | 2.1193 | 1.4556 | 3.0092 | 3.0092 | 1.0800 | 2.3360 | C5 | 2.2767 | 2.1193 | 1.2602 | 1.4556 | 3.0092 | 3.0092 | 2.3360 | 1.0800 | H6 | 1.0915 | 2.0481 | 2.0481 | 3.0092 | 3.0092 | 1.7949 | 3.9557 | 3.9557 | H7 | 1.0915 | 2.0481 | 2.0481 | 3.0092 | 3.0092 | 1.7949 | 3.9557 | 3.9557 | H8 | 3.2871 | 2.0677 | 3.1866 | 1.0800 | 2.3360 | 3.9557 | 3.9557 | 2.9477 | H9 | 3.2871 | 3.1866 | 2.0677 | 2.3360 | 1.0800 | 3.9557 | 3.9557 | 2.9477 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.537 | C1 | N3 | C5 | 120.537 | |
N2 | C1 | N3 | 94.232 | N2 | C1 | H6 | 112.790 | |
N2 | C1 | H7 | 112.790 | N2 | C4 | C5 | 102.347 | |
N2 | C4 | H8 | 123.963 | N3 | C1 | H6 | 112.790 | |
N3 | C1 | H7 | 112.790 | N3 | C5 | C4 | 102.347 | |
N3 | C5 | H9 | 123.963 | C4 | C5 | H9 | 133.690 | |
C5 | C4 | H8 | 133.690 | H6 | C1 | H7 | 110.608 |