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 | -230.399051 |
Energy at 298.15K | -230.406409 |
HF Energy | -229.788695 |
Nuclear repulsion energy | 175.137138 |
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 | 3384 | 3133 | 8.82 | |||
2 | A | 3358 | 3109 | 1.30 | |||
3 | A | 3250 | 3009 | 38.77 | |||
4 | A | 3204 | 2966 | 32.59 | |||
5 | A | 3175 | 2939 | 38.30 | |||
6 | A | 3154 | 2920 | 40.10 | |||
7 | A | 1799 | 1665 | 56.18 | |||
8 | A | 1620 | 1500 | 0.12 | |||
9 | A | 1595 | 1477 | 0.17 | |||
10 | A | 1496 | 1385 | 4.27 | |||
11 | A | 1415 | 1310 | 5.12 | |||
12 | A | 1389 | 1286 | 6.47 | |||
13 | A | 1319 | 1221 | 7.72 | |||
14 | A | 1285 | 1189 | 17.81 | |||
15 | A | 1240 | 1148 | 70.20 | |||
16 | A | 1167 | 1080 | 47.59 | |||
17 | A | 1144 | 1059 | 6.50 | |||
18 | A | 1075 | 995 | 13.14 | |||
19 | A | 1006 | 932 | 32.25 | |||
20 | A | 990 | 916 | 21.45 | |||
21 | A | 976 | 904 | 1.84 | |||
22 | A | 900 | 833 | 4.46 | |||
23 | A | 876 | 811 | 6.84 | |||
24 | A | 777 | 719 | 36.54 | |||
25 | A | 714 | 661 | 1.53 | |||
26 | A | 472 | 437 | 24.08 | |||
27 | A | 126 | 116 | 2.47 |
A | B | C |
---|---|---|
0.27268 | 0.26333 | 0.14193 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.119 | 2.020 | 0.107 |
C2 | 0.612 | 1.073 | 0.053 |
H3 | 2.234 | -0.384 | 0.031 |
C4 | 1.190 | -0.117 | 0.011 |
O5 | 0.336 | -1.175 | -0.088 |
H6 | -1.242 | 1.218 | -1.051 |
H7 | -1.453 | 1.410 | 0.683 |
C8 | -0.878 | 0.882 | -0.077 |
H9 | -1.639 | -1.124 | -0.633 |
H10 | -1.319 | -0.908 | 1.095 |
C11 | -0.988 | -0.643 | 0.091 |
H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0760 | 2.6513 | 2.1405 | 3.2952 | 2.7489 | 2.7060 | 2.3063 | 4.2476 | 3.9366 | 3.3964 | C2 | 1.0760 | 2.1802 | 1.3234 | 2.2685 | 2.1624 | 2.1853 | 1.5081 | 3.2195 | 2.9560 | 2.3467 | H3 | 2.6513 | 2.1802 | 1.0773 | 2.0595 | 3.9767 | 4.1517 | 3.3615 | 3.9985 | 3.7453 | 3.2330 | C4 | 2.1405 | 1.3234 | 1.0773 | 1.3634 | 2.9704 | 3.1257 | 2.2989 | 3.0718 | 2.8455 | 2.2427 | O5 | 3.2952 | 2.2685 | 2.0595 | 1.3634 | 3.0230 | 3.2358 | 2.3880 | 2.0494 | 2.0509 | 1.4376 | H6 | 2.7489 | 2.1624 | 3.9767 | 2.9704 | 3.0230 | 1.7571 | 1.0920 | 2.4118 | 3.0220 | 2.1981 | H7 | 2.7060 | 2.1853 | 4.1517 | 3.1257 | 3.2358 | 1.7571 | 1.0895 | 2.8610 | 2.3581 | 2.1864 | C8 | 2.3063 | 1.5081 | 3.3615 | 2.2989 | 2.3880 | 1.0920 | 1.0895 | 2.2163 | 2.1850 | 1.5385 | H9 | 4.2476 | 3.2195 | 3.9985 | 3.0718 | 2.0494 | 2.4118 | 2.8610 | 2.2163 | 1.7711 | 1.0860 | H10 | 3.9366 | 2.9560 | 3.7453 | 2.8455 | 2.0509 | 3.0220 | 2.3581 | 2.1850 | 1.7711 | 1.0899 | C11 | 3.3964 | 2.3467 | 3.2330 | 2.2427 | 1.4376 | 2.1981 | 2.1864 | 1.5385 | 1.0860 | 1.0899 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 125.960 | H1 | C2 | C8 | 125.546 | |
C2 | C4 | H3 | 130.216 | C2 | C4 | O5 | 115.191 | |
C2 | C8 | H6 | 111.536 | C2 | C8 | H7 | 113.575 | |
C2 | C8 | C11 | 100.754 | H3 | C4 | O5 | 114.589 | |
C4 | C2 | C8 | 108.383 | C4 | O5 | C11 | 106.363 | |
O5 | C11 | C8 | 106.672 | O5 | C11 | H9 | 107.791 | |
O5 | C11 | H10 | 107.679 | H6 | C8 | H7 | 107.312 | |
H6 | C8 | C11 | 112.252 | H7 | C8 | C11 | 111.461 | |
C8 | C11 | H9 | 114.128 | C8 | C11 | H10 | 111.326 | |
H9 | C11 | H10 | 108.974 |