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 | -287.846063 |
Energy at 298.15K | -287.856348 |
Nuclear repulsion energy | 248.372554 |
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 | 3749 | 3605 | 34.66 | |||
2 | A | 3608 | 3469 | 32.86 | |||
3 | A | 3126 | 3006 | 27.64 | |||
4 | A | 3122 | 3003 | 2.42 | |||
5 | A | 3109 | 2989 | 37.31 | |||
6 | A | 3107 | 2987 | 15.81 | |||
7 | A | 3040 | 2924 | 15.55 | |||
8 | A | 3037 | 2921 | 33.78 | |||
9 | A | 3025 | 2909 | 31.90 | |||
10 | A | 1783 | 1714 | 277.52 | |||
11 | A | 1611 | 1549 | 117.88 | |||
12 | A | 1509 | 1451 | 16.96 | |||
13 | A | 1493 | 1436 | 10.95 | |||
14 | A | 1485 | 1428 | 1.80 | |||
15 | A | 1479 | 1422 | 1.09 | |||
16 | A | 1417 | 1363 | 63.34 | |||
17 | A | 1400 | 1346 | 12.70 | |||
18 | A | 1388 | 1334 | 5.03 | |||
19 | A | 1330 | 1279 | 1.00 | |||
20 | A | 1280 | 1231 | 91.14 | |||
21 | A | 1195 | 1149 | 4.00 | |||
22 | A | 1131 | 1087 | 5.73 | |||
23 | A | 1126 | 1083 | 0.36 | |||
24 | A | 1057 | 1016 | 6.24 | |||
25 | A | 977 | 939 | 0.20 | |||
26 | A | 931 | 895 | 1.94 | |||
27 | A | 922 | 886 | 2.98 | |||
28 | A | 779 | 749 | 3.80 | |||
29 | A | 757 | 728 | 3.83 | |||
30 | A | 614 | 591 | 5.93 | |||
31 | A | 597 | 574 | 10.09 | |||
32 | A | 473 | 455 | 2.81 | |||
33 | A | 322 | 310 | 1.07 | |||
34 | A | 285 | 274 | 5.40 | |||
35 | A | 241 | 232 | 1.56 | |||
36 | A | 239 | 230 | 4.54 | |||
37 | A | 215 | 206 | 5.84 | |||
38 | A | 191 | 184 | 163.76 | |||
39 | A | 26 | 25 | 7.28 |
A | B | C |
---|---|---|
0.16502 | 0.08774 | 0.08486 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.351 | 1.262 | -0.021 |
H2 | 0.849 | 2.166 | -0.372 |
H3 | 1.396 | 1.302 | 1.068 |
H4 | 2.370 | 1.266 | -0.412 |
C5 | 1.351 | -1.262 | -0.024 |
H6 | 0.850 | -2.166 | -0.376 |
H7 | 1.396 | -1.304 | 1.065 |
C8 | 0.613 | 0.000 | -0.466 |
H9 | 0.537 | 0.002 | -1.558 |
N10 | -1.814 | 0.001 | -0.756 |
H11 | -2.756 | 0.000 | -0.405 |
H12 | -1.660 | 0.002 | -1.747 |
C13 | -0.788 | -0.000 | 0.136 |
O14 | -0.977 | -0.002 | 1.337 |
H15 | 2.370 | -1.265 | -0.414 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0917 | 1.0905 | 1.0916 | 2.5244 | 3.4825 | 2.7872 | 1.5277 | 2.1482 | 3.4850 | 4.3132 | 3.6923 | 2.4887 | 2.9766 | 2.7533 | H2 | 1.0917 | 1.7658 | 1.7676 | 3.4825 | 4.3321 | 3.7958 | 2.1809 | 2.4884 | 3.4538 | 4.2059 | 3.5881 | 2.7630 | 3.3101 | 3.7535 | H3 | 1.0905 | 1.7658 | 1.7719 | 2.7870 | 3.7957 | 2.6060 | 2.1583 | 3.0536 | 3.9141 | 4.5933 | 4.3533 | 2.7081 | 2.7206 | 3.1200 | H4 | 1.0916 | 1.7676 | 1.7719 | 2.7534 | 3.7536 | 3.1204 | 2.1659 | 2.5049 | 4.3844 | 5.2798 | 4.4299 | 3.4465 | 3.9835 | 2.5310 | C5 | 2.5244 | 3.4825 | 2.7870 | 2.7534 | 1.0917 | 1.0905 | 1.5277 | 2.1483 | 3.4854 | 4.3135 | 3.6926 | 2.4888 | 2.9764 | 1.0916 | H6 | 3.4825 | 4.3321 | 3.7957 | 3.7536 | 1.0917 | 1.7658 | 2.1809 | 2.4884 | 3.4546 | 4.2066 | 3.5886 | 2.7632 | 3.3100 | 1.7676 | H7 | 2.7872 | 3.7958 | 2.6060 | 3.1204 | 1.0905 | 1.7658 | 2.1583 | 3.0537 | 3.9143 | 4.5934 | 4.3534 | 2.7080 | 2.7202 | 1.7720 | C8 | 1.5277 | 2.1809 | 2.1583 | 2.1659 | 1.5277 | 2.1809 | 2.1583 | 1.0951 | 2.4443 | 3.3696 | 2.6096 | 1.5251 | 2.4039 | 2.1659 | H9 | 2.1482 | 2.4884 | 3.0536 | 2.5049 | 2.1483 | 2.4884 | 3.0537 | 1.0951 | 2.4835 | 3.4885 | 2.2051 | 2.1506 | 3.2670 | 2.5050 | N10 | 3.4850 | 3.4538 | 3.9141 | 4.3844 | 3.4854 | 3.4546 | 3.9143 | 2.4443 | 2.4835 | 1.0053 | 1.0023 | 1.3592 | 2.2543 | 4.3848 | H11 | 4.3132 | 4.2059 | 4.5933 | 5.2798 | 4.3135 | 4.2066 | 4.5934 | 3.3696 | 3.4885 | 1.0053 | 1.7319 | 2.0407 | 2.4899 | 5.2801 | H12 | 3.6923 | 3.5881 | 4.3533 | 4.4299 | 3.6926 | 3.5886 | 4.3534 | 2.6096 | 2.2051 | 1.0023 | 1.7319 | 2.0748 | 3.1585 | 4.4303 | C13 | 2.4887 | 2.7630 | 2.7081 | 3.4465 | 2.4888 | 2.7632 | 2.7080 | 1.5251 | 2.1506 | 1.3592 | 2.0407 | 2.0748 | 1.2159 | 3.4465 | O14 | 2.9766 | 3.3101 | 2.7206 | 3.9835 | 2.9764 | 3.3100 | 2.7202 | 2.4039 | 3.2670 | 2.2543 | 2.4899 | 3.1585 | 1.2159 | 3.9833 | H15 | 2.7533 | 3.7535 | 3.1200 | 2.5310 | 1.0916 | 1.7676 | 1.7720 | 2.1659 | 2.5050 | 4.3848 | 5.2801 | 4.4303 | 3.4465 | 3.9833 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.419 | C1 | C8 | H9 | 108.861 | |
C1 | C8 | C13 | 109.216 | H2 | C1 | H3 | 108.033 | |
H2 | C1 | H4 | 108.113 | H2 | C1 | C8 | 111.645 | |
H3 | C1 | H4 | 108.588 | H3 | C1 | C8 | 109.915 | |
H4 | C1 | C8 | 110.456 | C5 | C8 | H9 | 108.866 | |
C5 | C8 | C13 | 109.219 | H6 | C5 | H7 | 108.034 | |
H6 | C5 | C8 | 111.644 | H6 | C5 | H15 | 108.112 | |
H7 | C5 | C8 | 109.914 | H7 | C5 | H15 | 108.591 | |
C8 | C5 | H15 | 110.455 | C8 | C13 | N10 | 115.745 | |
C8 | C13 | O14 | 122.168 | H9 | C8 | C13 | 109.230 | |
N10 | C13 | O14 | 122.088 | H11 | N10 | H12 | 119.236 | |
H11 | N10 | C13 | 118.547 | H12 | N10 | C13 | 122.217 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.264 | |||
2 | H | 0.088 | |||
3 | H | 0.110 | |||
4 | H | 0.087 | |||
5 | C | -0.264 | |||
6 | H | 0.088 | |||
7 | H | 0.110 | |||
8 | C | -0.107 | |||
9 | H | 0.081 | |||
10 | N | -0.223 | |||
11 | H | 0.156 | |||
12 | H | 0.158 | |||
13 | C | 0.244 | |||
14 | O | -0.353 | |||
15 | H | 0.087 |
x | y | z | Total | |
---|---|---|---|---|
-0.243 | 0.004 | -3.622 | 3.630 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 171.999 |
---|---|
(<r2>)1/2 | 13.115 |