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 | -245.250640 |
Energy at 298.15K | -245.255372 |
HF Energy | -244.632273 |
Nuclear repulsion energy | 164.301078 |
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' | 3438 | 3176 | 0.60 | |||
2 | A' | 3414 | 3154 | 0.40 | |||
3 | A' | 3401 | 3141 | 2.70 | |||
4 | A' | 1707 | 1577 | 20.65 | |||
5 | A' | 1651 | 1525 | 30.10 | |||
6 | A' | 1456 | 1345 | 5.80 | |||
7 | A' | 1351 | 1248 | 0.04 | |||
8 | A' | 1270 | 1173 | 40.57 | |||
9 | A' | 1193 | 1102 | 11.87 | |||
10 | A' | 1177 | 1087 | 5.22 | |||
11 | A' | 1141 | 1054 | 44.22 | |||
12 | A' | 974 | 899 | 15.59 | |||
13 | A' | 957 | 884 | 21.07 | |||
14 | A" | 929 | 858 | 1.77 | |||
15 | A" | 907 | 838 | 15.81 | |||
16 | A" | 817 | 755 | 30.90 | |||
17 | A" | 689 | 636 | 33.39 | |||
18 | A" | 648 | 598 | 6.23 |
A | B | C |
---|---|---|
0.34021 | 0.32775 | 0.16693 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.092 | 0.307 | 0.000 |
C2 | 0.000 | 1.090 | 0.000 |
N3 | 1.117 | 0.464 | 0.000 |
C4 | 0.745 | -0.871 | 0.000 |
C5 | -0.592 | -0.958 | 0.000 |
H6 | -0.167 | 2.150 | 0.000 |
H7 | 1.474 | -1.659 | 0.000 |
H8 | -1.304 | -1.758 | 0.000 |
O1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.3437 | 2.2148 | 2.1828 | 1.3605 | 2.0618 | 3.2327 | 2.0763 | C2 | 1.3437 | 1.2803 | 2.0978 | 2.1318 | 1.0730 | 3.1191 | 3.1325 | N3 | 2.2148 | 1.2803 | 1.3860 | 2.2234 | 2.1191 | 2.1531 | 3.2865 | C4 | 2.1828 | 2.0978 | 1.3860 | 1.3401 | 3.1556 | 1.0732 | 2.2332 | C5 | 1.3605 | 2.1318 | 2.2234 | 1.3401 | 3.1368 | 2.1815 | 1.0712 | H6 | 2.0618 | 1.0730 | 2.1191 | 3.1556 | 3.1368 | 4.1474 | 4.0701 | H7 | 3.2327 | 3.1191 | 2.1531 | 1.0732 | 2.1815 | 4.1474 | 2.7797 | H8 | 2.0763 | 3.1325 | 3.2865 | 2.2332 | 1.0712 | 4.0701 | 2.7797 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | N3 | 115.119 | O1 | C2 | H6 | 116.665 | |
O1 | C5 | C4 | 107.848 | O1 | C5 | H8 | 116.764 | |
C2 | O1 | C5 | 104.056 | C2 | N3 | C4 | 103.696 | |
N3 | C2 | H6 | 128.216 | N3 | C4 | C5 | 109.282 | |
N3 | C4 | H7 | 121.690 | C4 | C5 | H8 | 135.388 | |
C5 | C4 | H7 | 129.028 |
Electronic state