Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -247.717441 |
Energy at 298.15K | -247.725856 |
HF Energy | -247.045051 |
Nuclear repulsion energy | 182.729092 |
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' | 3287 | 3054 | 1.45 | |||
2 | A' | 3241 | 3012 | 23.51 | |||
3 | A' | 3138 | 2916 | 55.21 | |||
4 | A' | 3130 | 2908 | 48.19 | |||
5 | A' | 3108 | 2887 | 86.72 | |||
6 | A' | 1893 | 1759 | 550.72 | |||
7 | A' | 1625 | 1510 | 43.35 | |||
8 | A' | 1588 | 1475 | 13.80 | |||
9 | A' | 1558 | 1448 | 8.52 | |||
10 | A' | 1531 | 1422 | 60.32 | |||
11 | A' | 1521 | 1413 | 7.12 | |||
12 | A' | 1497 | 1391 | 77.88 | |||
13 | A' | 1370 | 1273 | 47.12 | |||
14 | A' | 1159 | 1077 | 128.74 | |||
15 | A' | 1142 | 1061 | 5.11 | |||
16 | A' | 925 | 859 | 4.47 | |||
17 | A' | 695 | 646 | 8.61 | |||
18 | A' | 411 | 382 | 1.47 | |||
19 | A' | 339 | 315 | 12.24 | |||
20 | A" | 3193 | 2966 | 20.62 | |||
21 | A" | 3187 | 2961 | 63.64 | |||
22 | A" | 1582 | 1470 | 19.02 | |||
23 | A" | 1561 | 1450 | 3.44 | |||
24 | A" | 1237 | 1149 | 3.97 | |||
25 | A" | 1189 | 1104 | 0.02 | |||
26 | A" | 1099 | 1021 | 0.98 | |||
27 | A" | 338 | 314 | 24.43 | |||
28 | A" | 235 | 218 | 2.26 | |||
29 | A" | 158 | 147 | 0.33 | |||
30 | A" | 74 | 68 | 0.00 |
A | B | C |
---|---|---|
0.30125 | 0.14145 | 0.09984 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.691 | -0.822 | 0.000 |
O2 | 0.214 | -1.924 | 0.000 |
N3 | 0.000 | 0.341 | 0.000 |
C4 | -1.445 | 0.333 | 0.000 |
C5 | 0.660 | 1.622 | 0.000 |
H6 | 1.777 | -0.662 | 0.000 |
H7 | -1.785 | -0.693 | 0.000 |
H8 | -1.830 | 0.839 | 0.884 |
H9 | -1.830 | 0.839 | -0.884 |
H10 | 1.737 | 1.484 | 0.000 |
H11 | 0.389 | 2.199 | -0.883 |
H12 | 0.389 | 2.199 | 0.883 |
C1 | O2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2011 | 1.3524 | 2.4277 | 2.4434 | 1.0978 | 2.4792 | 3.1456 | 3.1456 | 2.5321 | 3.1619 | 3.1619 | O2 | 1.2011 | 2.2754 | 2.8016 | 3.5737 | 2.0086 | 2.3481 | 3.5494 | 3.5494 | 3.7330 | 4.2207 | 4.2207 | N3 | 1.3524 | 2.2754 | 1.4445 | 1.4407 | 2.0405 | 2.0630 | 2.0926 | 2.0926 | 2.0792 | 2.0939 | 2.0939 | C4 | 2.4277 | 2.8016 | 1.4445 | 2.4677 | 3.3717 | 1.0815 | 1.0892 | 1.0892 | 3.3830 | 2.7612 | 2.7612 | C5 | 2.4434 | 3.5737 | 1.4407 | 2.4677 | 2.5420 | 3.3671 | 2.7559 | 2.7559 | 1.0852 | 1.0895 | 1.0895 | H6 | 1.0978 | 2.0086 | 2.0405 | 3.3717 | 2.5420 | 3.5621 | 4.0057 | 4.0057 | 2.1467 | 3.3005 | 3.3005 | H7 | 2.4792 | 2.3481 | 2.0630 | 1.0815 | 3.3671 | 3.5621 | 1.7698 | 1.7698 | 4.1405 | 3.7248 | 3.7248 | H8 | 3.1456 | 3.5494 | 2.0926 | 1.0892 | 2.7559 | 4.0057 | 1.7698 | 1.7686 | 3.7308 | 3.1461 | 2.6028 | H9 | 3.1456 | 3.5494 | 2.0926 | 1.0892 | 2.7559 | 4.0057 | 1.7698 | 1.7686 | 3.7308 | 2.6028 | 3.1461 | H10 | 2.5321 | 3.7330 | 2.0792 | 3.3830 | 1.0852 | 2.1467 | 4.1405 | 3.7308 | 3.7308 | 1.7626 | 1.7626 | H11 | 3.1619 | 4.2207 | 2.0939 | 2.7612 | 1.0895 | 3.3005 | 3.7248 | 3.1461 | 2.6028 | 1.7626 | 1.7659 | H12 | 3.1619 | 4.2207 | 2.0939 | 2.7612 | 1.0895 | 3.3005 | 3.7248 | 2.6028 | 3.1461 | 1.7626 | 1.7659 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C4 | 120.411 | C1 | N3 | C5 | 122.011 | |
O2 | C1 | N3 | 125.917 | O2 | C1 | H6 | 121.730 | |
N3 | C1 | H6 | 112.353 | N3 | C4 | H7 | 108.656 | |
N3 | C4 | H8 | 110.572 | N3 | C4 | H9 | 110.572 | |
N3 | C5 | H10 | 110.006 | N3 | C5 | H11 | 110.943 | |
N3 | C5 | H12 | 110.943 | C4 | N3 | C5 | 117.578 | |
H7 | C4 | H8 | 109.234 | H7 | C4 | H9 | 109.234 | |
H8 | C4 | H9 | 108.551 | H10 | C5 | H11 | 108.291 | |
H10 | C5 | H12 | 108.291 | H11 | C5 | H12 | 108.279 |