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 | -225.746274 |
Energy at 298.15K | -225.751932 |
HF Energy | -224.885729 |
Nuclear repulsion energy | 163.722478 |
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' | 3757 | 3508 | 79.99 | |||
2 | A' | 3353 | 3131 | 1.21 | |||
3 | A' | 3326 | 3106 | 0.41 | |||
4 | A' | 3324 | 3104 | 4.57 | |||
5 | A' | 1609 | 1502 | 11.99 | |||
6 | A' | 1554 | 1451 | 25.85 | |||
7 | A' | 1491 | 1392 | 21.33 | |||
8 | A' | 1405 | 1312 | 7.41 | |||
9 | A' | 1323 | 1235 | 0.91 | |||
10 | A' | 1184 | 1105 | 7.67 | |||
11 | A' | 1177 | 1099 | 2.94 | |||
12 | A' | 1127 | 1053 | 16.45 | |||
13 | A' | 1105 | 1032 | 39.28 | |||
14 | A' | 963 | 899 | 1.77 | |||
15 | A' | 929 | 868 | 5.53 | |||
16 | A" | 782 | 730 | 72.97 | |||
17 | A" | 760 | 710 | 1.02 | |||
18 | A" | 681 | 636 | 9.62 | |||
19 | A" | 656 | 613 | 9.41 | |||
20 | A" | 584 | 546 | 36.16 | |||
21 | A" | 283 | 264 | 68.52 |
A | B | C |
---|---|---|
0.32759 | 0.31524 | 0.16065 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.104 | 0.000 |
C2 | -1.084 | 0.280 | 0.000 |
C3 | 1.116 | 0.297 | 0.000 |
N4 | -0.744 | -0.981 | 0.000 |
C5 | 0.636 | -0.981 | 0.000 |
H6 | -0.013 | 2.107 | 0.000 |
H7 | -2.091 | 0.658 | 0.000 |
H8 | 2.112 | 0.696 | 0.000 |
H9 | 1.194 | -1.899 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3618 | 1.3772 | 2.2138 | 2.1802 | 1.0023 | 2.1378 | 2.1515 | 3.2320 | C2 | 1.3618 | 2.1998 | 1.3054 | 2.1321 | 2.1175 | 1.0758 | 3.2231 | 3.1519 | C3 | 1.3772 | 2.1998 | 2.2567 | 1.3657 | 2.1326 | 3.2270 | 1.0733 | 2.1977 | N4 | 2.2138 | 1.3054 | 2.2567 | 1.3796 | 3.1727 | 2.1214 | 3.3122 | 2.1444 | C5 | 2.1802 | 2.1321 | 1.3657 | 1.3796 | 3.1551 | 3.1813 | 2.2347 | 1.0743 | H6 | 1.0023 | 2.1175 | 2.1326 | 3.1727 | 3.1551 | 2.5327 | 2.5509 | 4.1835 | H7 | 2.1378 | 1.0758 | 3.2270 | 2.1214 | 3.1813 | 2.5327 | 4.2033 | 4.1628 | H8 | 2.1515 | 3.2231 | 1.0733 | 3.3122 | 2.2347 | 2.5509 | 4.2033 | 2.7528 | H9 | 3.2320 | 3.1519 | 2.1977 | 2.1444 | 1.0743 | 4.1835 | 4.1628 | 2.7528 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 112.182 | N1 | C2 | H7 | 122.127 | |
N1 | C3 | C5 | 105.280 | N1 | C3 | H8 | 122.318 | |
C2 | N1 | C3 | 106.859 | C2 | N1 | H6 | 126.529 | |
C2 | N4 | C5 | 105.102 | C3 | N1 | H6 | 126.612 | |
C3 | C5 | N4 | 110.577 | C3 | C5 | H9 | 128.102 | |
N4 | C2 | H7 | 125.691 | N4 | C5 | H9 | 121.321 | |
C5 | C3 | H8 | 132.402 |