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 | -283.258285 |
Energy at 298.15K | -283.265189 |
HF Energy | -282.690799 |
Nuclear repulsion energy | 175.557723 |
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' | 3602 | 3471 | 26.08 | |||
2 | A' | 3508 | 3381 | 0.59 | |||
3 | A' | 3041 | 2930 | 12.32 | |||
4 | A' | 1756 | 1692 | 35.89 | |||
5 | A' | 1721 | 1659 | 173.06 | |||
6 | A' | 1521 | 1465 | 18.93 | |||
7 | A' | 1421 | 1369 | 13.22 | |||
8 | A' | 1338 | 1290 | 9.65 | |||
9 | A' | 1162 | 1120 | 37.43 | |||
10 | A' | 1102 | 1062 | 237.57 | |||
11 | A' | 870 | 838 | 88.76 | |||
12 | A' | 776 | 748 | 256.20 | |||
13 | A' | 627 | 604 | 3.94 | |||
14 | A' | 458 | 441 | 42.28 | |||
15 | A' | 257 | 248 | 12.23 | |||
16 | A" | 3613 | 3482 | 1.61 | |||
17 | A" | 3084 | 2971 | 8.71 | |||
18 | A" | 1400 | 1349 | 0.00 | |||
19 | A" | 1210 | 1166 | 0.21 | |||
20 | A" | 931 | 897 | 2.98 | |||
21 | A" | 639 | 615 | 168.60 | |||
22 | A" | 514 | 495 | 39.38 | |||
23 | A" | 253 | 244 | 61.43 | |||
24 | A" | 77 | 74 | 4.18 |
A | B | C |
---|---|---|
0.32877 | 0.12474 | 0.09341 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.551 | 0.000 |
O2 | 1.207 | 0.855 | 0.000 |
O3 | -1.015 | 1.508 | 0.000 |
C4 | -0.575 | -0.868 | 0.000 |
N5 | 0.426 | -1.940 | 0.000 |
H6 | -0.632 | 2.414 | 0.000 |
H7 | -1.228 | -0.971 | 0.882 |
H8 | -1.228 | -0.971 | -0.882 |
H9 | 1.007 | -1.948 | 0.836 |
H10 | 1.007 | -1.948 | -0.836 |
C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2450 | 1.3951 | 1.5307 | 2.5263 | 1.9675 | 2.1449 | 2.1449 | 2.8207 | 2.8207 | O2 | 1.2450 | 2.3157 | 2.4791 | 2.9018 | 2.4106 | 3.1688 | 3.1688 | 2.9318 | 2.9318 | O3 | 1.3951 | 2.3157 | 2.4164 | 3.7367 | 0.9834 | 2.6400 | 2.6400 | 4.0905 | 4.0905 | C4 | 1.5307 | 2.4791 | 2.4164 | 1.4668 | 3.2824 | 1.1022 | 1.1022 | 2.0906 | 2.0906 | N5 | 2.5263 | 2.9018 | 3.7367 | 1.4668 | 4.4802 | 2.1101 | 2.1101 | 1.0184 | 1.0184 | H6 | 1.9675 | 2.4106 | 0.9834 | 3.2824 | 4.4802 | 3.5484 | 3.5484 | 4.7340 | 4.7340 | H7 | 2.1449 | 3.1688 | 2.6400 | 1.1022 | 2.1101 | 3.5484 | 1.7649 | 2.4397 | 2.9840 | H8 | 2.1449 | 3.1688 | 2.6400 | 1.1022 | 2.1101 | 3.5484 | 1.7649 | 2.9840 | 2.4397 | H9 | 2.8207 | 2.9318 | 4.0905 | 2.0906 | 1.0184 | 4.7340 | 2.4397 | 2.9840 | 1.6725 | H10 | 2.8207 | 2.9318 | 4.0905 | 2.0906 | 1.0184 | 4.7340 | 2.9840 | 2.4397 | 1.6725 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H6 | 110.430 | C1 | C4 | N5 | 114.860 | |
C1 | C4 | H7 | 107.997 | C1 | C4 | H8 | 107.997 | |
O2 | C1 | O3 | 122.494 | O2 | C1 | C4 | 126.237 | |
O3 | C1 | C4 | 111.270 | C4 | N5 | H9 | 113.303 | |
C4 | N5 | H10 | 113.303 | N5 | C4 | H7 | 109.627 | |
N5 | C4 | H8 | 109.627 | H7 | C4 | H8 | 106.380 | |
H9 | N5 | H10 | 110.390 |