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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.542473 |
Energy at 298.15K | -192.549490 |
HF Energy | -191.905343 |
Nuclear repulsion energy | 123.980806 |
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 | 3722 | 3579 | ||||
2 | A | 3263 | 3138 | ||||
3 | A | 3247 | 3123 | ||||
4 | A | 3171 | 3049 | ||||
5 | A | 3160 | 3038 | ||||
6 | A | 3134 | 3014 | ||||
7 | A | 1551 | 1491 | ||||
8 | A | 1494 | 1437 | ||||
9 | A | 1452 | 1396 | ||||
10 | A | 1332 | 1280 | ||||
11 | A | 1258 | 1210 | ||||
12 | A | 1222 | 1175 | ||||
13 | A | 1212 | 1165 | ||||
14 | A | 1157 | 1113 | ||||
15 | A | 1096 | 1054 | ||||
16 | A | 1085 | 1043 | ||||
17 | A | 1010 | 971 | ||||
18 | A | 959 | 922 | ||||
19 | A | 858 | 825 | ||||
20 | A | 837 | 805 | ||||
21 | A | 776 | 746 | ||||
22 | A | 414 | 399 | ||||
23 | A | 409 | 394 | ||||
24 | A | 337 | 324 |
A | B | C |
---|---|---|
0.55554 | 0.22972 | 0.19816 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.235 | -0.014 | 0.486 |
C2 | 0.910 | -0.743 | -0.137 |
C3 | 0.886 | 0.774 | -0.139 |
O4 | -1.463 | -0.113 | -0.199 |
H5 | -0.311 | -0.020 | 1.577 |
H6 | 1.618 | -1.258 | 0.509 |
H7 | 0.698 | -1.241 | -1.080 |
H8 | 1.576 | 1.313 | 0.509 |
H9 | 0.669 | 1.262 | -1.087 |
H10 | -1.914 | 0.744 | -0.098 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4935 | 1.5058 | 1.4095 | 1.0935 | 2.2318 | 2.1979 | 2.2451 | 2.2179 | 1.9326 | C2 | 1.4935 | 1.5173 | 2.4553 | 2.2255 | 1.0881 | 1.0876 | 2.2552 | 2.2314 | 3.1914 | C3 | 1.5058 | 1.5173 | 2.5113 | 2.2378 | 2.2547 | 2.2328 | 1.0888 | 1.0884 | 2.8003 | O4 | 1.4095 | 2.4553 | 2.5113 | 2.1186 | 3.3617 | 2.5917 | 3.4306 | 2.6872 | 0.9738 | H5 | 1.0935 | 2.2255 | 2.2378 | 2.1186 | 2.5289 | 3.0938 | 2.5459 | 3.1147 | 2.4410 | H6 | 2.2318 | 1.0881 | 2.2547 | 3.3617 | 2.5289 | 1.8363 | 2.5705 | 3.1299 | 4.1048 | H7 | 2.1979 | 1.0876 | 2.2328 | 2.5917 | 3.0938 | 1.8363 | 3.1336 | 2.5035 | 3.4244 | H8 | 2.2451 | 2.2552 | 1.0888 | 3.4306 | 2.5459 | 2.5705 | 3.1336 | 1.8366 | 3.5881 | H9 | 2.2179 | 2.2314 | 1.0884 | 2.6872 | 3.1147 | 3.1299 | 2.5035 | 1.8366 | 2.8135 | H10 | 1.9326 | 3.1914 | 2.8003 | 0.9738 | 2.4410 | 4.1048 | 3.4244 | 3.5881 | 2.8135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.013 | C1 | C2 | H6 | 118.811 | |
C1 | C2 | H7 | 115.869 | C1 | C3 | C2 | 59.211 | |
C1 | C3 | H8 | 118.954 | C1 | C3 | H9 | 116.579 | |
C1 | O4 | H10 | 106.943 | C2 | C1 | C3 | 60.776 | |
C2 | C1 | O4 | 115.480 | C2 | C1 | H5 | 117.859 | |
C2 | C3 | H8 | 118.936 | C2 | C3 | H9 | 116.861 | |
C3 | C1 | O4 | 118.912 | C3 | C1 | H5 | 117.972 | |
C3 | C2 | H6 | 118.938 | C3 | C2 | H7 | 117.039 | |
O4 | C1 | H5 | 115.060 | H6 | C2 | H7 | 115.138 | |
H8 | C3 | H9 | 115.034 |