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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -266.294854 |
Energy at 298.15K | -266.298968 |
HF Energy | -265.559631 |
Nuclear repulsion energy | 151.821496 |
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 | 3728 | 3516 | 34.89 | |||
2 | A | 3244 | 3059 | 8.28 | |||
3 | A | 1545 | 1457 | 27.20 | |||
4 | A | 1329 | 1253 | 0.15 | |||
5 | A | 1255 | 1183 | 33.88 | |||
6 | A | 968 | 913 | 98.27 | |||
7 | A | 947 | 893 | 2.25 | |||
8 | A | 541 | 511 | 141.27 | |||
9 | A | 510 | 481 | 0.12 | |||
10 | A | 340 | 321 | 15.34 | |||
11 | A | 118 | 111 | 0.07 | |||
12 | B | 3728 | 3515 | 45.70 | |||
13 | B | 3245 | 3060 | 14.73 | |||
14 | B | 2061 | 1944 | 336.93 | |||
15 | B | 1436 | 1355 | 84.30 | |||
16 | B | 1302 | 1228 | 1.40 | |||
17 | B | 1133 | 1068 | 523.60 | |||
18 | B | 876 | 826 | 13.43 | |||
19 | B | 627 | 591 | 47.58 | |||
20 | B | 514 | 484 | 127.16 | |||
21 | B | 144 | 135 | 1.07 |
A | B | C |
---|---|---|
0.78037 | 0.07461 | 0.07288 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.327 |
C2 | 0.000 | 1.317 | 0.364 |
C3 | 0.000 | -1.317 | 0.364 |
O4 | 0.772 | 2.153 | -0.403 |
O5 | -0.772 | -2.153 | -0.403 |
H6 | -0.645 | 1.902 | 1.015 |
H7 | 0.645 | -1.902 | 1.015 |
H8 | 1.342 | 1.589 | -0.957 |
H9 | -1.342 | -1.589 | -0.957 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3174 | 1.3174 | 2.4014 | 2.4014 | 2.1228 | 2.1228 | 2.4442 | 2.4442 | C2 | 1.3174 | 2.6337 | 1.3730 | 3.6370 | 1.0871 | 3.3465 | 1.9027 | 3.4626 | C3 | 1.3174 | 2.6337 | 3.6370 | 1.3730 | 3.3465 | 1.0871 | 3.4626 | 1.9027 | O4 | 2.4014 | 1.3730 | 3.6370 | 4.5752 | 2.0208 | 4.2981 | 0.9746 | 4.3336 | O5 | 2.4014 | 3.6370 | 1.3730 | 4.5752 | 4.2981 | 2.0208 | 4.3336 | 0.9746 | H6 | 2.1228 | 1.0871 | 3.3465 | 2.0208 | 4.2981 | 4.0163 | 2.8169 | 4.0694 | H7 | 2.1228 | 3.3465 | 1.0871 | 4.2981 | 2.0208 | 4.0163 | 4.0694 | 2.8169 | H8 | 2.4442 | 1.9027 | 3.4626 | 0.9746 | 4.3336 | 2.8169 | 4.0694 | 4.1598 | H9 | 2.4442 | 3.4626 | 1.9027 | 4.3336 | 0.9746 | 4.0694 | 2.8169 | 4.1598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 126.387 | C1 | C2 | H6 | 123.694 | |
C1 | C3 | O5 | 126.387 | C1 | C3 | H7 | 123.694 | |
C2 | C1 | C3 | 176.765 | C2 | O4 | H8 | 107.063 | |
C3 | O5 | H9 | 107.063 | O4 | C2 | H6 | 109.911 | |
O5 | C3 | H7 | 109.911 |