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 | -284.114229 |
Energy at 298.15K | -284.120396 |
HF Energy | -283.524444 |
Nuclear repulsion energy | 216.466750 |
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 | 3294 | 3172 | 0.29 | |||
2 | A | 3268 | 3148 | 2.51 | |||
3 | A | 3147 | 3031 | 15.30 | |||
4 | A | 3133 | 3018 | 15.16 | |||
5 | A | 3036 | 2924 | 20.66 | |||
6 | A | 1610 | 1551 | 19.64 | |||
7 | A | 1535 | 1478 | 16.29 | |||
8 | A | 1517 | 1461 | 11.56 | |||
9 | A | 1471 | 1417 | 5.63 | |||
10 | A | 1399 | 1347 | 17.47 | |||
11 | A | 1318 | 1270 | 15.90 | |||
12 | A | 1221 | 1176 | 14.12 | |||
13 | A | 1167 | 1123 | 8.46 | |||
14 | A | 1106 | 1065 | 2.49 | |||
15 | A | 1057 | 1018 | 7.74 | |||
16 | A | 1028 | 990 | 3.87 | |||
17 | A | 920 | 886 | 5.56 | |||
18 | A | 892 | 859 | 8.32 | |||
19 | A | 829 | 798 | 14.92 | |||
20 | A | 806 | 776 | 6.60 | |||
21 | A | 785 | 756 | 60.47 | |||
22 | A | 633 | 610 | 0.83 | |||
23 | A | 623 | 600 | 0.70 | |||
24 | A | 591 | 569 | 0.25 | |||
25 | A | 318 | 306 | 2.70 | |||
26 | A | 230 | 222 | 4.40 | |||
27 | A | 93 | 90 | 0.98 |
A | B | C |
---|---|---|
0.28922 | 0.11123 | 0.08159 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.167 | 0.014 | 0.000 |
H2 | -2.520 | -0.526 | 0.895 |
H3 | -2.609 | 1.024 | -0.002 |
H4 | -2.520 | -0.528 | -0.893 |
C5 | -0.659 | 0.127 | -0.000 |
O6 | 0.061 | -1.104 | -0.000 |
N7 | 1.510 | -0.808 | 0.000 |
C8 | 1.571 | 0.559 | -0.000 |
H9 | 2.551 | 1.028 | 0.000 |
C10 | 0.257 | 1.175 | -0.000 |
H11 | 0.031 | 2.237 | -0.000 |
C1 | H2 | H3 | H4 | C5 | O6 | N7 | C8 | H9 | C10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1031 | 1.1023 | 1.1031 | 1.5119 | 2.4925 | 3.7677 | 3.7774 | 4.8260 | 2.6879 | 3.1255 | H2 | 1.1031 | 1.7925 | 1.7882 | 2.1654 | 2.7920 | 4.1379 | 4.3259 | 5.3790 | 3.3773 | 3.8648 | H3 | 1.1023 | 1.7925 | 1.7925 | 2.1460 | 3.4139 | 4.5077 | 4.2055 | 5.1602 | 2.8701 | 2.9047 | H4 | 1.1031 | 1.7882 | 1.7925 | 2.1654 | 2.7906 | 4.1371 | 4.3260 | 5.3793 | 3.3781 | 3.8662 | C5 | 1.5119 | 2.1654 | 2.1460 | 2.1654 | 1.4261 | 2.3621 | 2.2716 | 3.3347 | 1.3922 | 2.2196 | O6 | 2.4925 | 2.7920 | 3.4139 | 2.7906 | 1.4261 | 1.4795 | 2.2466 | 3.2787 | 2.2876 | 3.3409 | N7 | 3.7677 | 4.1379 | 4.5077 | 4.1371 | 2.3621 | 1.4795 | 1.3678 | 2.1102 | 2.3451 | 3.3845 | C8 | 3.7774 | 4.3259 | 4.2055 | 4.3260 | 2.2716 | 2.2466 | 1.3678 | 1.0868 | 1.4508 | 2.2774 | H9 | 4.8260 | 5.3790 | 5.1602 | 5.3793 | 3.3347 | 3.2787 | 2.1102 | 1.0868 | 2.2988 | 2.7954 | C10 | 2.6879 | 3.3773 | 2.8701 | 3.3781 | 1.3922 | 2.2876 | 2.3451 | 1.4508 | 2.2988 | 1.0856 | H11 | 3.1255 | 3.8648 | 2.9047 | 3.8662 | 2.2196 | 3.3409 | 3.3845 | 2.2774 | 2.7954 | 1.0856 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | O6 | 116.035 | C1 | C5 | C10 | 135.454 | |
H2 | C1 | H3 | 108.735 | H2 | C1 | H4 | 108.299 | |
H2 | C1 | C5 | 110.837 | H3 | C1 | H4 | 108.737 | |
H3 | C1 | C5 | 109.348 | H4 | C1 | C5 | 110.831 | |
C5 | O6 | N7 | 108.749 | C5 | C10 | C8 | 106.052 | |
C5 | C10 | H11 | 126.776 | O6 | C5 | C10 | 108.510 | |
O6 | N7 | C8 | 104.116 | N7 | C8 | H9 | 118.112 | |
N7 | C8 | C10 | 112.573 | C8 | C10 | H11 | 127.171 | |
H9 | C8 | C10 | 129.315 |