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 | -343.770066 |
Energy at 298.15K | -343.780424 |
HF Energy | -342.809566 |
Nuclear repulsion energy | 265.767120 |
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 | 3844 | 3608 | 39.32 | |||
2 | A | 3835 | 3599 | 28.10 | |||
3 | A | 3781 | 3549 | 45.74 | |||
4 | A | 3153 | 2959 | 29.43 | |||
5 | A | 3142 | 2949 | 55.49 | |||
6 | A | 3124 | 2932 | 18.44 | |||
7 | A | 3089 | 2899 | 28.85 | |||
8 | A | 3082 | 2892 | 42.72 | |||
9 | A | 1586 | 1489 | 6.44 | |||
10 | A | 1575 | 1478 | 8.11 | |||
11 | A | 1513 | 1420 | 1.63 | |||
12 | A | 1508 | 1415 | 22.61 | |||
13 | A | 1475 | 1384 | 53.18 | |||
14 | A | 1421 | 1334 | 7.33 | |||
15 | A | 1378 | 1294 | 56.76 | |||
16 | A | 1317 | 1236 | 16.18 | |||
17 | A | 1287 | 1208 | 21.90 | |||
18 | A | 1262 | 1185 | 1.75 | |||
19 | A | 1232 | 1156 | 44.51 | |||
20 | A | 1185 | 1112 | 22.12 | |||
21 | A | 1159 | 1088 | 106.54 | |||
22 | A | 1124 | 1055 | 67.61 | |||
23 | A | 1104 | 1037 | 61.01 | |||
24 | A | 1037 | 974 | 14.27 | |||
25 | A | 984 | 924 | 8.24 | |||
26 | A | 859 | 806 | 15.33 | |||
27 | A | 668 | 627 | 31.03 | |||
28 | A | 501 | 470 | 8.60 | |||
29 | A | 478 | 449 | 143.68 | |||
30 | A | 420 | 394 | 4.93 | |||
31 | A | 296 | 277 | 2.05 | |||
32 | A | 266 | 250 | 39.18 | |||
33 | A | 248 | 233 | 121.63 | |||
34 | A | 237 | 223 | 82.27 | |||
35 | A | 181 | 170 | 39.87 | |||
36 | A | 100 | 94 | 2.55 |
A | B | C |
---|---|---|
0.15448 | 0.09373 | 0.07067 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.614 | -0.531 | 1.409 |
H2 | -0.186 | -1.528 | 0.988 |
C3 | -0.836 | -0.712 | 0.655 |
H4 | 0.342 | 0.897 | 1.440 |
C5 | -0.028 | 0.561 | 0.465 |
H6 | 1.669 | 1.323 | -0.591 |
H7 | 0.808 | 0.013 | -1.440 |
C8 | 1.165 | 0.356 | -0.460 |
H9 | 2.758 | -0.779 | -0.447 |
O10 | 2.019 | -0.606 | 0.154 |
H11 | -2.044 | -1.734 | -0.513 |
O12 | -1.427 | -0.997 | -0.618 |
H13 | -1.412 | 1.169 | -0.723 |
O14 | -0.859 | 1.595 | -0.046 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | H9 | O10 | H11 | O12 | H13 | O14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7916 | 1.0979 | 2.4221 | 2.1452 | 4.2683 | 3.7791 | 3.4652 | 4.7556 | 3.8447 | 2.3074 | 2.0889 | 2.7349 | 2.6850 | H2 | 1.7916 | 1.0954 | 2.5225 | 2.1597 | 3.7497 | 3.0423 | 2.7336 | 3.3591 | 2.5314 | 2.3966 | 2.0978 | 3.4208 | 3.3575 | C3 | 1.0979 | 1.0954 | 2.1427 | 1.5201 | 3.4599 | 2.7605 | 2.5283 | 3.7598 | 2.9014 | 1.9661 | 1.4325 | 2.4016 | 2.4108 | H4 | 2.4221 | 2.5225 | 2.1427 | 1.0954 | 2.4630 | 3.0480 | 2.1399 | 3.4931 | 2.5934 | 4.0523 | 3.3088 | 2.7973 | 2.0337 | C5 | 2.1452 | 2.1597 | 1.5201 | 1.0954 | 2.1389 | 2.1512 | 1.5238 | 3.2229 | 2.3773 | 3.2069 | 2.3571 | 1.9219 | 1.4208 | H6 | 4.2683 | 3.7497 | 3.4599 | 2.4630 | 2.1389 | 1.7827 | 1.0977 | 2.3710 | 2.0973 | 4.8096 | 3.8683 | 3.0875 | 2.6005 | H7 | 3.7791 | 3.0423 | 2.7605 | 3.0480 | 2.1512 | 1.7827 | 1.0980 | 2.3267 | 2.0956 | 3.4702 | 2.5860 | 2.6035 | 2.6877 | C8 | 3.4652 | 2.7336 | 2.5283 | 2.1399 | 1.5238 | 1.0977 | 1.0980 | 1.9554 | 1.4258 | 3.8298 | 2.9280 | 2.7149 | 2.4089 | H9 | 4.7556 | 3.3591 | 3.7598 | 3.4931 | 3.2229 | 2.3710 | 2.3267 | 1.9554 | 0.9674 | 4.8956 | 4.1933 | 4.6101 | 4.3443 | O10 | 3.8447 | 2.5314 | 2.9014 | 2.5934 | 2.3773 | 2.0973 | 2.0956 | 1.4258 | 0.9674 | 4.2688 | 3.5529 | 3.9613 | 3.6288 | H11 | 2.3074 | 2.3966 | 1.9661 | 4.0523 | 3.2069 | 4.8096 | 3.4702 | 3.8298 | 4.8956 | 4.2688 | 0.9671 | 2.9781 | 3.5635 | O12 | 2.0889 | 2.0978 | 1.4325 | 3.3088 | 2.3571 | 3.8683 | 2.5860 | 2.9280 | 4.1933 | 3.5529 | 0.9671 | 2.1681 | 2.7137 | H13 | 2.7349 | 3.4208 | 2.4016 | 2.7973 | 1.9219 | 3.0875 | 2.6035 | 2.7149 | 4.6101 | 3.9613 | 2.9781 | 2.1681 | 0.9719 | O14 | 2.6850 | 3.3575 | 2.4108 | 2.0337 | 1.4208 | 2.6005 | 2.6877 | 2.4089 | 4.3443 | 3.6288 | 3.5635 | 2.7137 | 0.9719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 109.541 | H1 | C3 | C5 | 108.982 | |
H1 | C3 | O12 | 110.591 | H2 | C3 | C5 | 110.268 | |
H2 | C3 | O12 | 111.479 | C3 | C5 | H4 | 108.934 | |
C3 | C5 | C8 | 112.327 | C3 | C5 | O14 | 110.073 | |
C3 | O12 | H11 | 108.484 | H4 | C5 | C8 | 108.471 | |
H4 | C5 | O14 | 107.142 | C5 | C3 | O12 | 105.902 | |
C5 | C8 | H6 | 108.257 | C5 | C8 | H7 | 109.200 | |
C5 | C8 | O10 | 107.370 | C5 | O14 | H13 | 105.330 | |
H6 | C8 | H7 | 108.560 | H6 | C8 | O10 | 111.763 | |
H7 | C8 | O10 | 111.607 | C8 | C5 | O14 | 109.739 | |
C8 | O10 | H9 | 108.055 |