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 | -192.530607 |
Energy at 298.15K | -192.536870 |
HF Energy | -191.913469 |
Nuclear repulsion energy | 116.338557 |
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 | 3770 | 3581 | 14.11 | |||
2 | A | 3262 | 3098 | 17.71 | |||
3 | A | 3197 | 3037 | 5.63 | |||
4 | A | 3177 | 3017 | 11.82 | |||
5 | A | 3054 | 2901 | 53.73 | |||
6 | A | 3014 | 2863 | 54.45 | |||
7 | A | 1756 | 1668 | 0.51 | |||
8 | A | 1573 | 1494 | 1.40 | |||
9 | A | 1517 | 1441 | 13.44 | |||
10 | A | 1464 | 1391 | 5.39 | |||
11 | A | 1340 | 1273 | 1.00 | |||
12 | A | 1305 | 1239 | 43.97 | |||
13 | A | 1274 | 1210 | 46.28 | |||
14 | A | 1191 | 1131 | 20.08 | |||
15 | A | 1108 | 1053 | 69.57 | |||
16 | A | 1030 | 978 | 15.52 | |||
17 | A | 1000 | 950 | 7.32 | |||
18 | A | 947 | 900 | 34.50 | |||
19 | A | 943 | 895 | 4.66 | |||
20 | A | 657 | 624 | 4.05 | |||
21 | A | 456 | 433 | 4.28 | |||
22 | A | 338 | 321 | 10.77 | |||
23 | A | 278 | 264 | 137.18 | |||
24 | A | 111 | 105 | 1.36 |
A | B | C |
---|---|---|
0.92771 | 0.14352 | 0.13734 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.587 | 0.461 | 0.279 |
C2 | -0.664 | -0.363 | 0.250 |
C3 | -1.838 | 0.075 | -0.212 |
O4 | 1.627 | -0.311 | -0.323 |
H5 | 0.426 | 1.409 | -0.259 |
H6 | 0.845 | 0.709 | 1.322 |
H7 | -0.566 | -1.372 | 0.653 |
H8 | -2.730 | -0.547 | -0.192 |
H9 | -1.953 | 1.074 | -0.631 |
H10 | 2.459 | 0.176 | -0.210 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4986 | 2.5043 | 1.4280 | 1.1017 | 1.1033 | 2.1975 | 3.4984 | 2.7663 | 1.9561 | C2 | 1.4986 | 1.3358 | 2.3624 | 2.1421 | 2.1391 | 1.0903 | 2.1205 | 2.1217 | 3.2031 | C3 | 2.5043 | 1.3358 | 3.4884 | 2.6282 | 3.1553 | 2.1118 | 1.0872 | 1.0890 | 4.2989 | O4 | 1.4280 | 2.3624 | 3.4884 | 2.0989 | 2.0875 | 2.6243 | 4.3653 | 3.8505 | 0.9709 | H5 | 1.1017 | 2.1421 | 2.6282 | 2.0989 | 1.7796 | 3.0900 | 3.7131 | 2.4305 | 2.3791 | H6 | 1.1033 | 2.1391 | 3.1553 | 2.0875 | 1.7796 | 2.6014 | 4.0802 | 3.4314 | 2.2887 | H7 | 2.1975 | 1.0903 | 2.1118 | 2.6243 | 3.0900 | 2.6014 | 2.4651 | 3.0905 | 3.5061 | H8 | 3.4984 | 2.1205 | 1.0872 | 4.3653 | 3.7131 | 4.0802 | 2.4651 | 1.8500 | 5.2395 | H9 | 2.7663 | 2.1217 | 1.0890 | 3.8505 | 2.4305 | 3.4314 | 3.0905 | 1.8500 | 4.5223 | H10 | 1.9561 | 3.2031 | 4.2989 | 0.9709 | 2.3791 | 2.2887 | 3.5061 | 5.2395 | 4.5223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.045 | C1 | C2 | H7 | 115.260 | |
C1 | O4 | H10 | 107.726 | C2 | C1 | O4 | 107.623 | |
C2 | C1 | H5 | 109.992 | C2 | C1 | H6 | 109.660 | |
C2 | C3 | H8 | 121.790 | C2 | C3 | H9 | 121.763 | |
C3 | C2 | H7 | 120.691 | O4 | C1 | H5 | 111.486 | |
O4 | C1 | H6 | 110.454 | H5 | C1 | H6 | 107.626 | |
H8 | C3 | H9 | 116.447 |