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 | -304.811607 |
Energy at 298.15K | -304.821092 |
HF Energy | -304.170354 |
Nuclear repulsion energy | 236.377737 |
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 | 3539 | 3441 | 10.81 | |||
2 | A | 3132 | 3046 | 28.33 | |||
3 | A | 3112 | 3026 | 2.57 | |||
4 | A | 3103 | 3017 | 29.99 | |||
5 | A | 3092 | 3006 | 13.86 | |||
6 | A | 3061 | 2977 | 15.14 | |||
7 | A | 3048 | 2964 | 5.30 | |||
8 | A | 3034 | 2950 | 18.17 | |||
9 | A | 1824 | 1774 | 173.30 | |||
10 | A | 1586 | 1542 | 6.46 | |||
11 | A | 1582 | 1538 | 7.10 | |||
12 | A | 1578 | 1534 | 1.57 | |||
13 | A | 1551 | 1508 | 4.71 | |||
14 | A | 1481 | 1440 | 3.72 | |||
15 | A | 1424 | 1385 | 3.52 | |||
16 | A | 1415 | 1376 | 28.98 | |||
17 | A | 1370 | 1332 | 1.57 | |||
18 | A | 1352 | 1315 | 1.50 | |||
19 | A | 1315 | 1278 | 2.86 | |||
20 | A | 1214 | 1180 | 87.60 | |||
21 | A | 1151 | 1119 | 15.50 | |||
22 | A | 1094 | 1064 | 157.14 | |||
23 | A | 1025 | 997 | 10.90 | |||
24 | A | 926 | 900 | 4.60 | |||
25 | A | 917 | 892 | 0.88 | |||
26 | A | 856 | 832 | 13.27 | |||
27 | A | 773 | 751 | 6.02 | |||
28 | A | 693 | 673 | 54.39 | |||
29 | A | 607 | 590 | 100.19 | |||
30 | A | 567 | 551 | 62.68 | |||
31 | A | 426 | 414 | 2.56 | |||
32 | A | 344 | 334 | 1.69 | |||
33 | A | 248 | 241 | 0.04 | |||
34 | A | 202 | 196 | 0.11 | |||
35 | A | 101 | 98 | 0.06 | |||
36 | A | 67 | 66 | 0.04 |
A | B | C |
---|---|---|
0.27239 | 0.06147 | 0.05395 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.199 | -0.166 | 0.061 |
C2 | -0.227 | -0.526 | 0.439 |
C3 | -1.260 | 0.295 | -0.385 |
C4 | -2.717 | -0.073 | 0.004 |
O5 | 1.379 | 1.214 | 0.154 |
O6 | 2.101 | -0.920 | -0.282 |
H7 | -0.353 | -1.602 | 0.269 |
H8 | -0.367 | -0.313 | 1.509 |
H9 | -1.103 | 0.099 | -1.456 |
H10 | -1.071 | 1.360 | -0.209 |
H11 | -3.435 | 0.515 | -0.583 |
H12 | -2.908 | -1.140 | -0.180 |
H13 | -2.891 | 0.130 | 1.071 |
H14 | 2.313 | 1.425 | -0.108 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5181 | 2.5417 | 3.9173 | 1.3948 | 1.2250 | 2.1252 | 2.1379 | 2.7696 | 2.7486 | 4.7283 | 4.2275 | 4.2232 | 1.9497 | C2 | 1.5181 | 1.5560 | 2.5681 | 2.3850 | 2.4686 | 1.0966 | 1.1002 | 2.1793 | 2.1658 | 3.5248 | 2.8192 | 2.8160 | 3.2492 | C3 | 2.5417 | 1.5560 | 1.5518 | 2.8466 | 3.5761 | 2.2022 | 2.1801 | 1.1004 | 1.0964 | 2.1950 | 2.1941 | 2.1920 | 3.7585 | C4 | 3.9173 | 2.5681 | 1.5518 | 4.2961 | 4.9004 | 2.8272 | 2.8001 | 2.1837 | 2.1930 | 1.0988 | 1.0995 | 1.0997 | 5.2498 | O5 | 1.3948 | 2.3850 | 2.8466 | 4.2961 | 2.2948 | 3.3086 | 2.6866 | 3.1615 | 2.4811 | 4.9206 | 4.9021 | 4.5000 | 0.9929 | O6 | 1.2250 | 2.4686 | 3.5761 | 4.9004 | 2.2948 | 2.6069 | 3.1096 | 3.5615 | 3.9075 | 5.7276 | 5.0148 | 5.2780 | 2.3609 | H7 | 2.1252 | 1.0966 | 2.2022 | 2.8272 | 3.3086 | 2.6069 | 1.7884 | 2.5367 | 3.0854 | 3.8350 | 2.6342 | 3.1753 | 4.0520 | H8 | 2.1379 | 1.1002 | 2.1801 | 2.8001 | 2.6866 | 3.1096 | 1.7884 | 3.0825 | 2.4989 | 3.8044 | 3.1608 | 2.5994 | 3.5805 | H9 | 2.7696 | 2.1793 | 1.1004 | 2.1837 | 3.1615 | 3.5615 | 2.5367 | 3.0825 | 1.7740 | 2.5252 | 2.5340 | 3.0960 | 3.9045 | H10 | 2.7486 | 2.1658 | 1.0964 | 2.1930 | 2.4811 | 3.9075 | 3.0854 | 2.4989 | 1.7740 | 2.5388 | 3.1026 | 2.5422 | 3.3865 | H11 | 4.7283 | 3.5248 | 2.1950 | 1.0988 | 4.9206 | 5.7276 | 3.8350 | 3.8044 | 2.5252 | 2.5388 | 1.7832 | 1.7832 | 5.8398 | H12 | 4.2275 | 2.8192 | 2.1941 | 1.0995 | 4.9021 | 5.0148 | 2.6342 | 3.1608 | 2.5340 | 3.1026 | 1.7832 | 1.7833 | 5.8175 | H13 | 4.2232 | 2.8160 | 2.1920 | 1.0997 | 4.5000 | 5.2780 | 3.1753 | 2.5994 | 3.0960 | 2.5422 | 1.7832 | 1.7833 | 5.4911 | H14 | 1.9497 | 3.2492 | 3.7585 | 5.2498 | 0.9929 | 2.3609 | 4.0520 | 3.5805 | 3.9045 | 3.3865 | 5.8398 | 5.8175 | 5.4911 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.539 | C1 | C2 | H7 | 107.651 | |
C1 | C2 | H8 | 108.415 | C1 | O5 | H14 | 108.304 | |
C2 | C1 | O5 | 109.852 | C2 | C1 | O6 | 127.970 | |
C2 | C3 | C4 | 111.448 | C2 | C3 | H9 | 109.043 | |
C2 | C3 | H10 | 108.234 | C3 | C2 | H7 | 111.054 | |
C3 | C2 | H8 | 109.116 | C3 | C4 | H11 | 110.656 | |
C3 | C4 | H12 | 110.536 | C3 | C4 | H13 | 110.366 | |
C4 | C3 | H9 | 109.671 | C4 | C3 | H10 | 110.637 | |
O5 | C1 | O6 | 122.178 | H7 | C2 | H8 | 108.994 | |
H9 | C3 | H10 | 107.711 | H11 | C4 | H12 | 108.427 | |
H11 | C4 | H13 | 108.409 | H12 | C4 | H13 | 108.372 |