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 | -287.806592 |
Energy at 298.15K | -287.816771 |
Nuclear repulsion energy | 236.338904 |
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 | 3610 | 3595 | 18.67 | |||
2 | A | 3477 | 3464 | 14.45 | |||
3 | A | 3015 | 3003 | 57.91 | |||
4 | A | 3010 | 2998 | 48.27 | |||
5 | A | 2989 | 2977 | 8.25 | |||
6 | A | 2965 | 2954 | 25.34 | |||
7 | A | 2953 | 2941 | 37.19 | |||
8 | A | 2945 | 2934 | 25.37 | |||
9 | A | 2930 | 2919 | 12.85 | |||
10 | A | 1701 | 1694 | 259.33 | |||
11 | A | 1572 | 1566 | 88.10 | |||
12 | A | 1476 | 1471 | 6.58 | |||
13 | A | 1467 | 1462 | 7.02 | |||
14 | A | 1461 | 1456 | 2.06 | |||
15 | A | 1431 | 1425 | 6.19 | |||
16 | A | 1380 | 1375 | 0.82 | |||
17 | A | 1351 | 1346 | 39.46 | |||
18 | A | 1319 | 1314 | 26.48 | |||
19 | A | 1282 | 1277 | 42.19 | |||
20 | A | 1234 | 1229 | 52.39 | |||
21 | A | 1216 | 1211 | 19.70 | |||
22 | A | 1100 | 1096 | 1.21 | |||
23 | A | 1082 | 1078 | 2.74 | |||
24 | A | 1034 | 1030 | 2.09 | |||
25 | A | 1009 | 1005 | 3.65 | |||
26 | A | 893 | 889 | 2.39 | |||
27 | A | 865 | 862 | 1.00 | |||
28 | A | 810 | 806 | 5.03 | |||
29 | A | 735 | 732 | 3.97 | |||
30 | A | 656 | 654 | 5.01 | |||
31 | A | 596 | 594 | 12.94 | |||
32 | A | 506 | 504 | 6.51 | |||
33 | A | 412 | 410 | 1.84 | |||
34 | A | 331 | 330 | 1.92 | |||
35 | A | 241 | 240 | 0.62 | |||
36 | A | 192 | 191 | 169.59 | |||
37 | A | 183 | 183 | 18.66 | |||
38 | A | 91 | 90 | 1.86 | |||
39 | A | 44 | 44 | 3.69 |
A | B | C |
---|---|---|
0.28254 | 0.05964 | 0.05160 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.761 | -0.186 | 0.047 |
H2 | -2.905 | -0.250 | 1.137 |
H3 | -3.547 | 0.470 | -0.354 |
H4 | -2.925 | -1.193 | -0.369 |
C5 | -1.360 | 0.353 | -0.301 |
H6 | -1.257 | 0.448 | -1.394 |
H7 | -1.223 | 1.364 | 0.108 |
C8 | -0.219 | -0.537 | 0.236 |
H9 | -0.246 | -1.532 | -0.237 |
H10 | -0.360 | -0.702 | 1.319 |
N11 | 2.203 | -0.778 | -0.160 |
H12 | 3.150 | -0.411 | -0.187 |
H13 | 2.071 | -1.782 | -0.134 |
C14 | 1.170 | 0.110 | 0.061 |
O15 | 1.354 | 1.324 | 0.121 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1012 | 1.0997 | 1.1014 | 1.5414 | 2.1773 | 2.1848 | 2.5734 | 2.8668 | 2.7659 | 5.0037 | 5.9200 | 5.0917 | 3.9422 | 4.3843 | H2 | 1.1012 | 1.7759 | 1.7769 | 2.1953 | 3.0998 | 2.5486 | 2.8480 | 3.2565 | 2.5917 | 5.2969 | 6.2005 | 5.3594 | 4.2303 | 4.6534 | H3 | 1.0997 | 1.7759 | 1.7755 | 2.1912 | 2.5150 | 2.5326 | 3.5270 | 3.8626 | 3.7858 | 5.8872 | 6.7568 | 6.0563 | 4.7488 | 4.9977 | H4 | 1.1014 | 1.7769 | 1.7755 | 2.2009 | 2.5542 | 3.1082 | 2.8493 | 2.7034 | 3.1097 | 5.1490 | 6.1276 | 5.0355 | 4.3183 | 4.9883 | C5 | 1.5414 | 2.1953 | 2.1912 | 2.2009 | 1.1020 | 1.0989 | 1.5434 | 2.1907 | 2.1764 | 3.7406 | 4.5753 | 4.0439 | 2.5668 | 2.9130 | H6 | 2.1773 | 3.0998 | 2.5150 | 2.5542 | 1.1020 | 1.7590 | 2.1692 | 2.5065 | 3.0803 | 3.8728 | 4.6493 | 4.1993 | 2.8495 | 3.1430 | H7 | 2.1848 | 2.5486 | 2.5326 | 3.1082 | 1.0989 | 1.7590 | 2.1540 | 3.0763 | 2.5459 | 4.0493 | 4.7286 | 4.5613 | 2.7020 | 2.5776 | C8 | 2.5734 | 2.8480 | 3.5270 | 2.8493 | 1.5434 | 2.1692 | 2.1540 | 1.1025 | 1.1046 | 2.4659 | 3.3977 | 2.6322 | 1.5421 | 2.4396 | H9 | 2.8668 | 3.2565 | 3.8626 | 2.7034 | 2.1907 | 2.5065 | 3.0763 | 1.1025 | 1.7680 | 2.5641 | 3.5768 | 2.3323 | 2.1889 | 3.2936 | H10 | 2.7659 | 2.5917 | 3.7858 | 3.1097 | 2.1764 | 3.0803 | 2.5459 | 1.1046 | 1.7680 | 2.9603 | 3.8307 | 3.0310 | 2.1410 | 2.9120 | N11 | 5.0037 | 5.2969 | 5.8872 | 5.1490 | 3.7406 | 3.8728 | 4.0493 | 2.4659 | 2.5641 | 2.9603 | 1.0158 | 1.0136 | 1.3800 | 2.2839 | H12 | 5.9200 | 6.2005 | 6.7568 | 6.1276 | 4.5753 | 4.6493 | 4.7286 | 3.3977 | 3.5768 | 3.8307 | 1.0158 | 1.7461 | 2.0624 | 2.5157 | H13 | 5.0917 | 5.3594 | 6.0563 | 5.0355 | 4.0439 | 4.1993 | 4.5613 | 2.6322 | 2.3323 | 3.0310 | 1.0136 | 1.7461 | 2.1047 | 3.1979 | C14 | 3.9422 | 4.2303 | 4.7488 | 4.3183 | 2.5668 | 2.8495 | 2.7020 | 1.5421 | 2.1889 | 2.1410 | 1.3800 | 2.0624 | 2.1047 | 1.2293 | O15 | 4.3843 | 4.6534 | 4.9977 | 4.9883 | 2.9130 | 3.1430 | 2.5776 | 2.4396 | 3.2936 | 2.9120 | 2.2839 | 2.5157 | 3.1979 | 1.2293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.796 | C1 | C5 | H7 | 110.560 | |
C1 | C5 | C8 | 113.065 | H2 | C1 | H3 | 107.586 | |
H2 | C1 | H4 | 107.556 | H2 | C1 | C5 | 111.260 | |
H3 | C1 | H4 | 107.535 | H3 | C1 | C5 | 111.016 | |
H4 | C1 | C5 | 111.688 | C5 | C8 | H9 | 110.672 | |
C5 | C8 | H10 | 109.433 | C5 | C8 | C14 | 112.581 | |
H6 | C5 | H7 | 106.108 | H6 | C5 | C8 | 109.028 | |
H7 | C5 | C8 | 108.028 | C8 | C14 | N11 | 114.995 | |
C8 | C14 | O15 | 122.951 | H9 | C8 | H10 | 106.455 | |
H9 | C8 | C14 | 110.622 | H10 | C8 | C14 | 106.812 | |
N11 | C14 | O15 | 122.052 | H12 | N11 | H13 | 118.722 | |
H12 | N11 | C14 | 118.031 | H13 | N11 | C14 | 122.378 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.285 | |||
2 | H | 0.098 | |||
3 | H | 0.105 | |||
4 | H | 0.094 | |||
5 | C | -0.212 | |||
6 | H | 0.106 | |||
7 | H | 0.126 | |||
8 | C | -0.246 | |||
9 | H | 0.099 | |||
10 | H | 0.127 | |||
11 | N | -0.414 | |||
12 | H | 0.216 | |||
13 | H | 0.212 | |||
14 | C | 0.302 | |||
15 | O | -0.329 |
x | y | z | Total | |
---|---|---|---|---|
0.379 | -3.423 | -0.055 | 3.444 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.657 | -0.453 | -0.233 |
y | -0.453 | 8.776 | 0.055 |
z | -0.233 | 0.055 | 6.593 |
<r2> | 221.778 |
---|---|
(<r2>)1/2 | 14.892 |