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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -192.020474 |
Energy at 298.15K | -192.024967 |
HF Energy | -191.367878 |
Nuclear repulsion energy | 110.811146 |
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' | 3266 | 3144 | ||||
2 | A' | 3145 | 3027 | ||||
3 | A' | 3142 | 3024 | ||||
4 | A' | 3023 | 2910 | ||||
5 | A' | 1602 | 1542 | ||||
6 | A' | 1463 | 1408 | ||||
7 | A' | 1446 | 1392 | ||||
8 | A' | 1377 | 1325 | ||||
9 | A' | 1267 | 1220 | ||||
10 | A' | 1052 | 1012 | ||||
11 | A' | 915 | 881 | ||||
12 | A' | 824 | 793 | ||||
13 | A' | 514 | 495 | ||||
14 | A' | 375 | 361 | ||||
15 | A" | 3097 | 2981 | ||||
16 | A" | 1459 | 1404 | ||||
17 | A" | 1009 | 971 | ||||
18 | A" | 716 | 689 | ||||
19 | A" | 495 | 476 | ||||
20 | A" | 343 | 330 | ||||
21 | A" | 23 | 22 |
A | B | C |
---|---|---|
0.35710 | 0.29752 | 0.16748 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.147 | 0.000 |
O2 | 0.433 | 1.314 | 0.000 |
C3 | -1.440 | -0.103 | 0.000 |
C4 | 0.940 | -1.056 | 0.000 |
H5 | -2.122 | 0.753 | 0.000 |
H6 | -1.846 | -1.121 | 0.000 |
H7 | 1.984 | -0.705 | 0.000 |
H8 | 0.757 | -1.683 | 0.893 |
H9 | 0.757 | -1.683 | -0.893 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2448 | 1.4612 | 1.5267 | 2.2069 | 2.2391 | 2.1591 | 2.1721 | 2.1721 | O2 | 1.2448 | 2.3487 | 2.4234 | 2.6161 | 3.3350 | 2.5454 | 3.1435 | 3.1435 | C3 | 1.4612 | 2.3487 | 2.5634 | 1.0951 | 1.0957 | 3.4761 | 2.8490 | 2.8490 | C4 | 1.5267 | 2.4234 | 2.5634 | 3.5567 | 2.7864 | 1.1013 | 1.1060 | 1.1060 | H5 | 2.2069 | 2.6161 | 1.0951 | 3.5567 | 1.8946 | 4.3571 | 3.8755 | 3.8755 | H6 | 2.2391 | 3.3350 | 1.0957 | 2.7864 | 1.8946 | 3.8520 | 2.8080 | 2.8080 | H7 | 2.1591 | 2.5454 | 3.4761 | 1.1013 | 4.3571 | 3.8520 | 1.8052 | 1.8052 | H8 | 2.1721 | 3.1435 | 2.8490 | 1.1060 | 3.8755 | 2.8080 | 1.8052 | 1.7850 | H9 | 2.1721 | 3.1435 | 2.8490 | 1.1060 | 3.8755 | 2.8080 | 1.8052 | 1.7850 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 118.683 | C1 | C3 | H6 | 121.598 | |
C1 | C4 | H7 | 109.418 | C1 | C4 | H8 | 110.160 | |
C1 | C4 | H9 | 110.160 | O2 | C1 | C3 | 120.234 | |
O2 | C1 | C4 | 121.616 | C3 | C1 | C4 | 118.151 | |
H5 | C3 | H6 | 119.719 | H7 | C4 | H8 | 109.737 | |
H7 | C4 | H9 | 109.737 | H8 | C4 | H9 | 107.607 |