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 | -208.685799 |
Energy at 298.15K | -208.692120 |
HF Energy | -207.998203 |
Nuclear repulsion energy | 121.239885 |
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' | 3759 | 3618 | ||||
2 | A' | 3517 | 3385 | ||||
3 | A' | 3141 | 3023 | ||||
4 | A' | 3043 | 2930 | ||||
5 | A' | 1749 | 1683 | ||||
6 | A' | 1510 | 1454 | ||||
7 | A' | 1474 | 1419 | ||||
8 | A' | 1413 | 1360 | ||||
9 | A' | 1312 | 1263 | ||||
10 | A' | 1135 | 1093 | ||||
11 | A' | 1029 | 991 | ||||
12 | A' | 879 | 846 | ||||
13 | A' | 553 | 533 | ||||
14 | A' | 423 | 407 | ||||
15 | A" | 3116 | 3000 | ||||
16 | A" | 1493 | 1438 | ||||
17 | A" | 1077 | 1037 | ||||
18 | A" | 860 | 828 | ||||
19 | A" | 628 | 605 | ||||
20 | A" | 514 | 495 | ||||
21 | A" | 107 | 103 |
A | B | C |
---|---|---|
0.36072 | 0.30739 | 0.17128 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.937 | -1.049 | 0.000 |
N3 | 0.261 | 1.383 | 0.000 |
O4 | -1.296 | -0.274 | 0.000 |
H5 | 1.981 | -0.724 | 0.000 |
H6 | 0.748 | -1.669 | 0.885 |
H7 | 0.748 | -1.669 | -0.885 |
H8 | 1.267 | 1.540 | 0.000 |
H9 | -1.826 | 0.535 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5079 | 1.2774 | 1.3581 | 2.1588 | 2.1417 | 2.1417 | 1.8938 | 1.8700 | C2 | 1.5079 | 2.5242 | 2.3632 | 1.0940 | 1.0965 | 1.0965 | 2.6099 | 3.1847 | N3 | 1.2774 | 2.5242 | 2.2736 | 2.7204 | 3.2145 | 3.2145 | 1.0184 | 2.2531 | O4 | 1.3581 | 2.3632 | 2.2736 | 3.3080 | 2.6278 | 2.6278 | 3.1399 | 0.9671 | H5 | 2.1588 | 1.0940 | 2.7204 | 3.3080 | 1.7877 | 1.7877 | 2.3740 | 4.0104 | H6 | 2.1417 | 1.0965 | 3.2145 | 2.6278 | 1.7877 | 1.7696 | 3.3684 | 3.5021 | H7 | 2.1417 | 1.0965 | 3.2145 | 2.6278 | 1.7877 | 1.7696 | 3.3684 | 3.5021 | H8 | 1.8938 | 2.6099 | 1.0184 | 3.1399 | 2.3740 | 3.3684 | 3.3684 | 3.2528 | H9 | 1.8700 | 3.1847 | 2.2531 | 0.9671 | 4.0104 | 3.5021 | 3.5021 | 3.2528 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.136 | C1 | C2 | H6 | 109.627 | |
C1 | C2 | H7 | 109.627 | C1 | N3 | H8 | 110.643 | |
C1 | O4 | H9 | 105.847 | C2 | C1 | N3 | 129.804 | |
C2 | C1 | O4 | 110.988 | N3 | C1 | O4 | 119.208 | |
H5 | C2 | H6 | 109.391 | H5 | C2 | H7 | 109.391 | |
H6 | C2 | H7 | 107.596 |