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 | -391.882267 |
Energy at 298.15K | -391.891903 |
HF Energy | -391.518513 |
Nuclear repulsion energy | 316.998216 |
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 | 3860 | 3431 | 16.22 | |||
2 | A | 3841 | 3415 | 28.64 | |||
3 | A | 3775 | 3356 | 9.72 | |||
4 | A | 3589 | 3191 | 9.48 | |||
5 | A | 3475 | 3089 | 5.10 | |||
6 | A | 3421 | 3041 | 0.92 | |||
7 | A | 3330 | 2960 | 18.95 | |||
8 | A | 1910 | 1698 | 7.49 | |||
9 | A | 1828 | 1625 | 33.57 | |||
10 | A | 1717 | 1526 | 13.03 | |||
11 | A | 1694 | 1506 | 43.34 | |||
12 | A | 1561 | 1388 | 0.92 | |||
13 | A | 1543 | 1372 | 25.25 | |||
14 | A | 1524 | 1355 | 4.32 | |||
15 | A | 1463 | 1300 | 14.65 | |||
16 | A | 1363 | 1212 | 0.89 | |||
17 | A | 1330 | 1182 | 3.25 | |||
18 | A | 1284 | 1141 | 62.19 | |||
19 | A | 1257 | 1118 | 76.57 | |||
20 | A | 1180 | 1049 | 11.41 | |||
21 | A | 1126 | 1001 | 30.27 | |||
22 | A | 1074 | 955 | 5.27 | |||
23 | A | 1036 | 921 | 44.24 | |||
24 | A | 822 | 730 | 5.43 | |||
25 | A | 687 | 610 | 50.84 | |||
26 | A | 637 | 566 | 70.26 | |||
27 | A | 621 | 552 | 75.35 | |||
28 | A | 566 | 503 | 6.61 | |||
29 | A | 506 | 450 | 45.16 | |||
30 | A | 420 | 373 | 6.12 | |||
31 | A | 325 | 289 | 2.54 | |||
32 | A | 278 | 247 | 16.90 | |||
33 | A | 262 | 233 | 29.16 | |||
34 | A | 228 | 203 | 9.56 | |||
35 | A | 166 | 147 | 1.15 | |||
36 | A | 58 | 52 | 0.57 |
A | B | C |
---|---|---|
0.11250 | 0.07674 | 0.04808 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.803 | -0.558 | 0.013 |
O2 | 2.112 | -0.334 | -0.372 |
O3 | 0.415 | -1.609 | 0.549 |
C4 | -0.087 | 0.694 | -0.313 |
C5 | -1.551 | 0.443 | 0.193 |
O6 | -2.163 | -0.709 | -0.398 |
N7 | 0.434 | 1.973 | 0.235 |
H8 | 2.606 | -1.168 | -0.134 |
H9 | -0.111 | 0.790 | -1.414 |
H10 | -1.536 | 0.383 | 1.303 |
H11 | -2.161 | 1.320 | -0.085 |
H12 | -1.662 | -1.466 | 0.012 |
H13 | 1.363 | 2.179 | -0.176 |
H14 | 0.558 | 1.894 | 1.261 |
C1 | O2 | O3 | C4 | C5 | O6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3824 | 1.2423 | 1.5708 | 2.5645 | 2.9984 | 2.5673 | 1.9085 | 2.1663 | 2.8324 | 3.5108 | 2.6270 | 2.8005 | 2.7630 | O2 | 1.3824 | 2.3145 | 2.4282 | 3.7865 | 4.2914 | 2.9158 | 0.9980 | 2.7007 | 4.0775 | 4.5909 | 3.9587 | 2.6296 | 3.1695 | O3 | 1.2423 | 2.3145 | 2.5098 | 2.8636 | 2.8898 | 3.5955 | 2.3377 | 3.1449 | 2.8882 | 3.9517 | 2.1495 | 3.9721 | 3.5780 | C4 | 1.5708 | 2.4282 | 2.5098 | 1.5686 | 2.5065 | 1.4857 | 3.2789 | 1.1056 | 2.1923 | 2.1781 | 2.6924 | 2.0803 | 2.0825 | C5 | 2.5645 | 3.7865 | 2.8636 | 1.5686 | 1.4321 | 2.5061 | 4.4698 | 2.1854 | 1.1113 | 1.1042 | 1.9207 | 3.4115 | 2.7739 | O6 | 2.9984 | 4.2914 | 2.8898 | 2.5065 | 1.4321 | 3.7861 | 4.7983 | 2.7367 | 2.1162 | 2.0527 | 0.9962 | 4.5628 | 4.1151 | N7 | 2.5673 | 2.9158 | 3.5955 | 1.4857 | 2.5061 | 3.7861 | 3.8358 | 2.1011 | 2.7473 | 2.6951 | 4.0330 | 1.0362 | 1.0369 | H8 | 1.9085 | 0.9980 | 2.3377 | 3.2789 | 4.4698 | 4.7983 | 3.8358 | 3.5857 | 4.6502 | 5.3773 | 4.2808 | 3.5706 | 3.9389 | H9 | 2.1663 | 2.7007 | 3.1449 | 1.1056 | 2.1854 | 2.7367 | 2.1011 | 3.5857 | 3.0948 | 2.4995 | 3.0869 | 2.3737 | 2.9708 | H10 | 2.8324 | 4.0775 | 2.8882 | 2.1923 | 1.1113 | 2.1162 | 2.7473 | 4.6502 | 3.0948 | 1.7876 | 2.2586 | 3.7167 | 2.5827 | H11 | 3.5108 | 4.5909 | 3.9517 | 2.1781 | 1.1042 | 2.0527 | 2.6951 | 5.3773 | 2.4995 | 1.7876 | 2.8319 | 3.6280 | 3.0883 | H12 | 2.6270 | 3.9587 | 2.1495 | 2.6924 | 1.9207 | 0.9962 | 4.0330 | 4.2808 | 3.0869 | 2.2586 | 2.8319 | 4.7402 | 4.2166 | H13 | 2.8005 | 2.6296 | 3.9721 | 2.0803 | 3.4115 | 4.5628 | 1.0362 | 3.5706 | 2.3737 | 3.7167 | 3.6280 | 4.7402 | 1.6717 | H14 | 2.7630 | 3.1695 | 3.5780 | 2.0825 | 2.7739 | 4.1151 | 1.0369 | 3.9389 | 2.9708 | 2.5827 | 3.0883 | 4.2166 | 1.6717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H8 | 105.454 | C1 | C4 | C5 | 109.544 | |
C1 | C4 | N7 | 114.234 | C1 | C4 | H9 | 106.781 | |
O2 | C1 | O3 | 123.641 | O2 | C1 | C4 | 110.456 | |
O3 | C1 | C4 | 125.900 | C4 | C5 | O6 | 113.214 | |
C4 | C5 | H10 | 108.571 | C4 | C5 | H11 | 107.893 | |
C4 | N7 | H13 | 109.871 | C4 | N7 | H14 | 110.009 | |
C5 | C4 | N7 | 110.243 | C5 | C4 | H9 | 108.370 | |
C5 | O6 | H12 | 103.077 | O6 | C5 | H10 | 112.001 | |
O6 | C5 | H11 | 107.356 | N7 | C4 | H9 | 107.442 | |
H10 | C5 | H11 | 107.573 | H13 | N7 | H14 | 107.489 |