Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -287.735221 |
Energy at 298.15K | -287.745392 |
Nuclear repulsion energy | 247.597940 |
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 | 3587 | 32.45 | |||
2 | A | 3616 | 3459 | 33.25 | |||
3 | A | 3156 | 3019 | 28.40 | |||
4 | A | 3152 | 3016 | 2.93 | |||
5 | A | 3135 | 2999 | 38.61 | |||
6 | A | 3133 | 2997 | 18.32 | |||
7 | A | 3063 | 2930 | 14.91 | |||
8 | A | 3059 | 2927 | 34.45 | |||
9 | A | 3040 | 2908 | 37.66 | |||
10 | A | 1818 | 1740 | 258.73 | |||
11 | A | 1644 | 1573 | 119.79 | |||
12 | A | 1541 | 1474 | 16.07 | |||
13 | A | 1525 | 1459 | 11.15 | |||
14 | A | 1517 | 1451 | 1.81 | |||
15 | A | 1510 | 1445 | 0.68 | |||
16 | A | 1440 | 1377 | 51.08 | |||
17 | A | 1426 | 1364 | 22.68 | |||
18 | A | 1414 | 1353 | 4.95 | |||
19 | A | 1347 | 1289 | 1.51 | |||
20 | A | 1297 | 1241 | 95.02 | |||
21 | A | 1208 | 1156 | 3.48 | |||
22 | A | 1144 | 1094 | 5.80 | |||
23 | A | 1138 | 1088 | 0.02 | |||
24 | A | 1068 | 1022 | 6.71 | |||
25 | A | 986 | 944 | 0.26 | |||
26 | A | 940 | 899 | 2.75 | |||
27 | A | 931 | 890 | 3.69 | |||
28 | A | 779 | 746 | 7.27 | |||
29 | A | 764 | 731 | 3.84 | |||
30 | A | 616 | 589 | 5.81 | |||
31 | A | 603 | 577 | 15.01 | |||
32 | A | 476 | 455 | 3.04 | |||
33 | A | 326 | 312 | 0.96 | |||
34 | A | 290 | 278 | 4.82 | |||
35 | A | 244 | 234 | 5.84 | |||
36 | A | 242 | 232 | 0.44 | |||
37 | A | 217 | 208 | 1.31 | |||
38 | A | 127 | 121 | 228.65 | |||
39 | A | 28 | 27 | 8.49 |
A | B | C |
---|---|---|
0.16394 | 0.08726 | 0.08449 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.353 | 1.265 | -0.023 |
H2 | 0.853 | 2.172 | -0.381 |
H3 | 1.389 | 1.306 | 1.070 |
H4 | 2.380 | 1.268 | -0.408 |
C5 | 1.354 | -1.265 | -0.023 |
H6 | 0.853 | -2.172 | -0.380 |
H7 | 1.389 | -1.306 | 1.070 |
C8 | 0.614 | -0.000 | -0.471 |
H9 | 0.542 | -0.000 | -1.568 |
N10 | -1.820 | -0.000 | -0.757 |
H11 | -2.765 | -0.000 | -0.401 |
H12 | -1.677 | -0.001 | -1.754 |
C13 | -0.789 | -0.000 | 0.136 |
O14 | -0.974 | 0.000 | 1.344 |
H15 | 2.380 | -1.268 | -0.407 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0960 | 1.0945 | 1.0958 | 2.5296 | 3.4914 | 2.7937 | 1.5320 | 2.1556 | 3.4942 | 4.3249 | 3.7122 | 2.4933 | 2.9810 | 2.7597 | H2 | 1.0960 | 1.7722 | 1.7746 | 3.4914 | 4.3441 | 3.8061 | 2.1870 | 2.4953 | 3.4647 | 4.2198 | 3.6065 | 2.7715 | 3.3207 | 3.7637 | H3 | 1.0945 | 1.7722 | 1.7793 | 2.7937 | 3.8061 | 2.6117 | 2.1636 | 3.0634 | 3.9168 | 4.5963 | 4.3682 | 2.7061 | 2.7139 | 3.1287 | H4 | 1.0958 | 1.7746 | 1.7793 | 2.7597 | 3.7637 | 3.1287 | 2.1744 | 2.5167 | 4.4008 | 5.2986 | 4.4586 | 3.4562 | 3.9904 | 2.5359 | C5 | 2.5296 | 3.4914 | 2.7937 | 2.7597 | 1.0960 | 1.0945 | 1.5320 | 2.1556 | 3.4943 | 4.3249 | 3.7122 | 2.4933 | 2.9812 | 1.0958 | H6 | 3.4914 | 4.3441 | 3.8061 | 3.7637 | 1.0960 | 1.7722 | 2.1870 | 2.4954 | 3.4649 | 4.2200 | 3.6064 | 2.7715 | 3.3210 | 1.7746 | H7 | 2.7937 | 3.8061 | 2.6117 | 3.1287 | 1.0945 | 1.7722 | 2.1636 | 3.0634 | 3.9169 | 4.5963 | 4.3682 | 2.7061 | 2.7141 | 1.7793 | C8 | 1.5320 | 2.1870 | 2.1636 | 2.1744 | 1.5320 | 2.1870 | 2.1636 | 1.0995 | 2.4511 | 3.3801 | 2.6261 | 1.5293 | 2.4120 | 2.1744 | H9 | 2.1556 | 2.4953 | 3.0634 | 2.5167 | 2.1556 | 2.4954 | 3.0634 | 1.0995 | 2.4972 | 3.5066 | 2.2266 | 2.1624 | 3.2830 | 2.5167 | N10 | 3.4942 | 3.4647 | 3.9168 | 4.4008 | 3.4943 | 3.4649 | 3.9169 | 2.4511 | 2.4972 | 1.0096 | 1.0070 | 1.3637 | 2.2644 | 4.4009 | H11 | 4.3249 | 4.2198 | 4.5963 | 5.2986 | 4.3249 | 4.2200 | 4.5963 | 3.3801 | 3.5066 | 1.0096 | 1.7357 | 2.0474 | 2.5001 | 5.2986 | H12 | 3.7122 | 3.6065 | 4.3682 | 4.4586 | 3.7122 | 3.6064 | 4.3682 | 2.6261 | 2.2266 | 1.0070 | 1.7357 | 2.0878 | 3.1761 | 4.4585 | C13 | 2.4933 | 2.7715 | 2.7061 | 3.4562 | 2.4933 | 2.7715 | 2.7061 | 1.5293 | 2.1624 | 1.3637 | 2.0474 | 2.0878 | 1.2219 | 3.4562 | O14 | 2.9810 | 3.3207 | 2.7139 | 3.9904 | 2.9812 | 3.3210 | 2.7141 | 2.4120 | 3.2830 | 2.2644 | 2.5001 | 3.1761 | 1.2219 | 3.9905 | H15 | 2.7597 | 3.7637 | 3.1287 | 2.5359 | 1.0958 | 1.7746 | 1.7793 | 2.1744 | 2.5167 | 4.4009 | 5.2986 | 4.4585 | 3.4562 | 3.9905 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.301 | C1 | C8 | H9 | 108.892 | |
C1 | C8 | C13 | 109.070 | H2 | C1 | H3 | 108.006 | |
H2 | C1 | H4 | 108.125 | H2 | C1 | C8 | 111.579 | |
H3 | C1 | H4 | 108.653 | H3 | C1 | C8 | 109.804 | |
H4 | C1 | C8 | 110.584 | C5 | C8 | H9 | 108.893 | |
C5 | C8 | C13 | 109.069 | H6 | C5 | H7 | 108.006 | |
H6 | C5 | C8 | 111.580 | H6 | C5 | H15 | 108.125 | |
H7 | C5 | C8 | 109.804 | H7 | C5 | H15 | 108.653 | |
C8 | C5 | H15 | 110.583 | C8 | C13 | N10 | 115.713 | |
C8 | C13 | O14 | 122.103 | H9 | C8 | C13 | 109.599 | |
N10 | C13 | O14 | 122.184 | H11 | N10 | H12 | 118.785 | |
H11 | N10 | C13 | 118.473 | H12 | N10 | C13 | 122.742 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.507 | |||
2 | H | 0.169 | |||
3 | H | 0.197 | |||
4 | H | 0.167 | |||
5 | C | -0.507 | |||
6 | H | 0.169 | |||
7 | H | 0.198 | |||
8 | C | -0.216 | |||
9 | H | 0.144 | |||
10 | N | -0.794 | |||
11 | H | 0.359 | |||
12 | H | 0.353 | |||
13 | H | 0.166 | |||
14 | C | 0.621 | |||
15 | O | -0.520 |
x | y | z | Total | |
---|---|---|---|---|
-0.315 | -0.002 | -3.552 | 3.566 | |
CHELPG | ||||
AIM | ||||
ESP | -0.286 | 0.148 | -3.559 | 3.573 |
|
|
|
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> | 172.424 |
---|---|
(<r2>)1/2 | 13.131 |