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 | -191.250363 |
Energy at 298.15K | -191.257328 |
HF Energy | -190.829879 |
Nuclear repulsion energy | 122.361883 |
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 | 3487 | 3335 | 0.50 | |||
2 | A | 3265 | 3123 | 9.65 | |||
3 | A | 3249 | 3107 | 1.94 | |||
4 | A | 3171 | 3033 | 3.76 | |||
5 | A | 3161 | 3023 | 8.42 | |||
6 | A | 3144 | 3007 | 29.77 | |||
7 | A | 1542 | 1475 | 4.73 | |||
8 | A | 1519 | 1453 | 4.18 | |||
9 | A | 1459 | 1396 | 2.59 | |||
10 | A | 1331 | 1274 | 67.71 | |||
11 | A | 1229 | 1176 | 0.63 | |||
12 | A | 1200 | 1147 | 9.25 | |||
13 | A | 1188 | 1136 | 11.99 | |||
14 | A | 1176 | 1124 | 32.22 | |||
15 | A | 1138 | 1089 | 3.53 | |||
16 | A | 1119 | 1070 | 21.58 | |||
17 | A | 962 | 920 | 7.04 | |||
18 | A | 926 | 886 | 22.40 | |||
19 | A | 841 | 804 | 9.26 | |||
20 | A | 816 | 781 | 2.83 | |||
21 | A | 766 | 732 | 5.50 | |||
22 | A | 397 | 380 | 25.36 | |||
23 | A | 378 | 361 | 10.61 | |||
24 | A | 343 | 328 | 125.07 |
A | B | C |
---|---|---|
0.54108 | 0.22313 | 0.19274 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.230 | -0.006 | 0.503 |
C2 | 0.916 | -0.759 | -0.139 |
C3 | 0.905 | 0.783 | -0.148 |
O4 | -1.486 | -0.113 | -0.201 |
H5 | -0.289 | -0.002 | 1.591 |
H6 | 1.628 | -1.274 | 0.499 |
H7 | 0.672 | -1.249 | -1.077 |
H8 | 1.604 | 1.311 | 0.495 |
H9 | 0.678 | 1.259 | -1.097 |
H10 | -1.958 | 0.754 | -0.099 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5146 | 1.5286 | 1.4436 | 1.0896 | 2.2492 | 2.2034 | 2.2581 | 2.2335 | 1.9813 | C2 | 1.5146 | 1.5422 | 2.4879 | 2.2403 | 1.0856 | 1.0854 | 2.2714 | 2.2468 | 3.2483 | C3 | 1.5286 | 1.5422 | 2.5539 | 2.2511 | 2.2738 | 2.2463 | 1.0861 | 1.0861 | 2.8639 | O4 | 1.4436 | 2.4879 | 2.5539 | 2.1584 | 3.3958 | 2.5908 | 3.4724 | 2.7144 | 0.9927 | H5 | 1.0896 | 2.2403 | 2.2511 | 2.1584 | 2.5460 | 3.0976 | 2.5514 | 3.1233 | 2.4931 | H6 | 2.2492 | 1.0856 | 2.2738 | 3.3958 | 2.5460 | 1.8431 | 2.5843 | 3.1408 | 4.1626 | H7 | 2.2034 | 1.0854 | 2.2463 | 2.5908 | 3.0976 | 1.8431 | 3.1447 | 2.5082 | 3.4475 | H8 | 2.2581 | 2.2714 | 1.0861 | 3.4724 | 2.5514 | 2.5843 | 3.1447 | 1.8424 | 3.6539 | H9 | 2.2335 | 2.2468 | 1.0861 | 2.7144 | 3.1233 | 3.1408 | 2.5082 | 1.8424 | 2.8638 | H10 | 1.9813 | 3.2483 | 2.8639 | 0.9927 | 2.4931 | 4.1626 | 3.4475 | 3.6539 | 2.8638 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.000 | C1 | C2 | H6 | 118.839 | |
C1 | C2 | H7 | 114.871 | C1 | C3 | C2 | 59.101 | |
C1 | C3 | H8 | 118.475 | C1 | C3 | H9 | 116.320 | |
C1 | O4 | H10 | 107.384 | C2 | C1 | C3 | 60.899 | |
C2 | C1 | O4 | 114.478 | C2 | C1 | H5 | 117.776 | |
C2 | C3 | H8 | 118.553 | C2 | C3 | H9 | 116.407 | |
C3 | C1 | O4 | 118.443 | C3 | C1 | H5 | 117.608 | |
C3 | C2 | H6 | 118.792 | C3 | C2 | H7 | 116.412 | |
O4 | C1 | H5 | 116.170 | H6 | C2 | H7 | 116.189 | |
H8 | C3 | H9 | 116.023 |