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 | -53.278805 |
Energy at 298.15K | -53.288648 |
HF Energy | -52.508395 |
Nuclear repulsion energy | 112.707698 |
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 | 3777 | 3599 | 24.03 | |||
2 | A | 3729 | 3553 | 44.73 | |||
3 | A | 3181 | 3031 | 22.58 | |||
4 | A | 3172 | 3022 | 50.70 | |||
5 | A | 3166 | 3017 | 1.63 | |||
6 | A | 3072 | 2927 | 48.67 | |||
7 | A | 3067 | 2922 | 14.66 | |||
8 | A | 3005 | 2863 | 73.26 | |||
9 | A | 1538 | 1465 | 4.12 | |||
10 | A | 1529 | 1457 | 4.33 | |||
11 | A | 1522 | 1450 | 4.35 | |||
12 | A | 1477 | 1407 | 22.14 | |||
13 | A | 1442 | 1374 | 32.24 | |||
14 | A | 1412 | 1345 | 25.79 | |||
15 | A | 1400 | 1334 | 5.20 | |||
16 | A | 1365 | 1300 | 37.81 | |||
17 | A | 1308 | 1247 | 50.88 | |||
18 | A | 1244 | 1185 | 16.74 | |||
19 | A | 1184 | 1128 | 12.17 | |||
20 | A | 1108 | 1056 | 38.17 | |||
21 | A | 1098 | 1046 | 17.85 | |||
22 | A | 1054 | 1004 | 107.71 | |||
23 | A | 957 | 912 | 3.22 | |||
24 | A | 932 | 888 | 19.93 | |||
25 | A | 860 | 819 | 14.31 | |||
26 | A | 550 | 524 | 145.42 | |||
27 | A | 515 | 490 | 52.09 | |||
28 | A | 482 | 460 | 4.67 | |||
29 | A | 363 | 346 | 16.26 | |||
30 | A | 329 | 314 | 82.67 | |||
31 | A | 250 | 239 | 4.20 | |||
32 | A | 227 | 216 | 0.57 | |||
33 | A | 154 | 146 | 3.99 |
A | B | C |
---|---|---|
0.28418 | 0.11875 | 0.09197 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.430 | 1.395 | -0.161 |
H2 | 0.515 | 1.644 | -0.167 |
O3 | 1.957 | -0.064 | -0.014 |
H4 | 2.166 | -0.183 | 0.930 |
C5 | 0.699 | -0.742 | -0.255 |
H6 | 0.594 | -0.771 | -1.343 |
H7 | 0.723 | -1.768 | 0.137 |
C8 | -0.462 | 0.051 | 0.350 |
H9 | -0.341 | 0.068 | 1.449 |
C10 | -1.821 | -0.542 | -0.009 |
H11 | -1.935 | -0.574 | -1.098 |
H12 | -1.925 | -1.555 | 0.395 |
H13 | -2.618 | 0.083 | 0.404 |
O1 | H2 | O3 | H4 | C5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9770 | 2.8013 | 3.2277 | 2.4184 | 2.6715 | 3.3803 | 1.4384 | 2.0881 | 2.3897 | 2.6492 | 3.3537 | 2.6134 | H2 | 0.9770 | 2.2407 | 2.6953 | 2.3945 | 2.6875 | 3.4322 | 1.9389 | 2.4135 | 3.2032 | 3.4332 | 4.0621 | 3.5467 | O3 | 2.8013 | 2.2407 | 0.9738 | 1.4491 | 2.0308 | 2.1091 | 2.4488 | 2.7271 | 3.8082 | 4.0718 | 4.1778 | 4.5966 | H4 | 3.2277 | 2.6953 | 0.9738 | 1.9673 | 2.8259 | 2.2859 | 2.7017 | 2.5727 | 4.1124 | 4.5917 | 4.3479 | 4.8208 | C5 | 2.4184 | 2.3945 | 1.4491 | 1.9673 | 1.0939 | 1.0993 | 1.5302 | 2.1540 | 2.5399 | 2.7703 | 2.8223 | 3.4810 | H6 | 2.6715 | 2.6875 | 2.0308 | 2.8259 | 1.0939 | 1.7901 | 2.1582 | 3.0617 | 2.7689 | 2.5484 | 3.1592 | 3.7550 | H7 | 3.3803 | 3.4322 | 2.1091 | 2.2859 | 1.0993 | 1.7901 | 2.1818 | 2.4951 | 2.8287 | 3.1653 | 2.6689 | 3.8297 | C8 | 1.4384 | 1.9389 | 2.4488 | 2.7017 | 1.5302 | 2.1582 | 2.1818 | 1.1056 | 1.5256 | 2.1575 | 2.1725 | 2.1572 | H9 | 2.0881 | 2.4135 | 2.7271 | 2.5727 | 2.1540 | 3.0617 | 2.4951 | 1.1056 | 2.1653 | 3.0719 | 2.5005 | 2.5058 | C10 | 2.3897 | 3.2032 | 3.8082 | 4.1124 | 2.5399 | 2.7689 | 2.8287 | 1.5256 | 2.1653 | 1.0950 | 1.0959 | 1.0936 | H11 | 2.6492 | 3.4332 | 4.0718 | 4.5917 | 2.7703 | 2.5484 | 3.1653 | 2.1575 | 3.0719 | 1.0950 | 1.7866 | 1.7754 | H12 | 3.3537 | 4.0621 | 4.1778 | 4.3479 | 2.8223 | 3.1592 | 2.6689 | 2.1725 | 2.5005 | 1.0959 | 1.7866 | 1.7792 | H13 | 2.6134 | 3.5467 | 4.5966 | 4.8208 | 3.4810 | 3.7550 | 3.8297 | 2.1572 | 2.5058 | 1.0936 | 1.7754 | 1.7792 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C8 | C5 | 109.063 | O1 | C8 | H9 | 109.634 | |
O1 | C8 | C10 | 107.422 | H2 | O1 | C8 | 105.177 | |
O3 | C5 | H6 | 105.135 | O3 | C5 | H7 | 110.963 | |
O3 | C5 | C8 | 110.529 | H4 | O3 | C5 | 106.934 | |
C5 | C8 | H9 | 108.532 | C5 | C8 | C10 | 112.436 | |
H6 | C5 | H7 | 109.418 | H6 | C5 | C8 | 109.535 | |
H7 | C5 | C8 | 111.082 | C8 | C10 | H11 | 109.735 | |
C8 | C10 | H12 | 110.869 | C8 | C10 | H13 | 109.791 | |
H9 | C8 | C10 | 109.725 | H11 | C10 | H12 | 109.268 | |
H11 | C10 | H13 | 108.429 | H12 | C10 | H13 | 108.702 |