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 | -282.607696 |
Energy at 298.15K | -282.617561 |
Nuclear repulsion energy | 236.796473 |
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 | 3857 | 3454 | 8.37 | |||
2 | A | 3637 | 3257 | 23.47 | |||
3 | A | 3465 | 3103 | 0.38 | |||
4 | A | 3461 | 3099 | 0.47 | |||
5 | A | 3423 | 3066 | 0.41 | |||
6 | A | 3402 | 3047 | 4.69 | |||
7 | A | 3309 | 2964 | 4.24 | |||
8 | A | 3293 | 2949 | 1.44 | |||
9 | A | 3242 | 2903 | 33.46 | |||
10 | A | 1881 | 1685 | 76.85 | |||
11 | A | 1666 | 1492 | 39.60 | |||
12 | A | 1659 | 1486 | 5.75 | |||
13 | A | 1650 | 1477 | 6.52 | |||
14 | A | 1641 | 1470 | 2.57 | |||
15 | A | 1606 | 1439 | 4.39 | |||
16 | A | 1535 | 1375 | 2.07 | |||
17 | A | 1467 | 1314 | 1.48 | |||
18 | A | 1407 | 1260 | 17.73 | |||
19 | A | 1326 | 1187 | 114.52 | |||
20 | A | 1307 | 1171 | 11.70 | |||
21 | A | 1299 | 1163 | 5.41 | |||
22 | A | 1203 | 1077 | 20.60 | |||
23 | A | 1160 | 1039 | 9.83 | |||
24 | A | 1148 | 1028 | 3.08 | |||
25 | A | 1086 | 972 | 3.75 | |||
26 | A | 985 | 882 | 7.60 | |||
27 | A | 945 | 846 | 2.38 | |||
28 | A | 879 | 787 | 7.39 | |||
29 | A | 810 | 725 | 12.06 | |||
30 | A | 600 | 538 | 6.78 | |||
31 | A | 578 | 517 | 8.76 | |||
32 | A | 471 | 422 | 11.95 | |||
33 | A | 422 | 378 | 1.63 | |||
34 | A | 357 | 319 | 6.21 | |||
35 | A | 267 | 239 | 3.69 | |||
36 | A | 236 | 211 | 228.81 | |||
37 | A | 189 | 169 | 12.55 | |||
38 | A | 110 | 98 | 6.43 | |||
39 | A | 22 | 20 | 1.03 |
A | B | C |
---|---|---|
0.26473 | 0.06321 | 0.05438 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.628 | -0.113 | -0.329 |
H2 | 2.437 | -0.097 | -1.413 |
H3 | 3.412 | 0.626 | -0.106 |
H4 | 3.010 | -1.110 | -0.063 |
C5 | 1.344 | 0.207 | 0.446 |
H6 | 1.549 | 0.213 | 1.529 |
H7 | 0.939 | 1.209 | 0.178 |
C8 | 0.176 | -0.748 | 0.135 |
H9 | 0.017 | -1.505 | 0.922 |
H10 | 0.352 | -1.282 | -0.816 |
N11 | -2.297 | -0.615 | -0.043 |
H12 | -3.181 | -0.145 | -0.331 |
H13 | -2.252 | -1.643 | -0.206 |
C14 | -1.103 | 0.139 | -0.024 |
O15 | -1.059 | 1.391 | -0.095 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1006 | 1.1007 | 1.1010 | 1.5333 | 2.1733 | 2.2037 | 2.5751 | 3.2117 | 2.6040 | 4.9580 | 5.8085 | 5.1151 | 3.7513 | 3.9888 | H2 | 1.1006 | 1.7838 | 1.7831 | 2.1779 | 3.0890 | 2.5455 | 2.8172 | 3.6456 | 2.4714 | 4.9553 | 5.7214 | 5.0827 | 3.8100 | 4.0219 | H3 | 1.1007 | 1.7838 | 1.7831 | 2.1806 | 2.5127 | 2.5561 | 3.5241 | 4.1375 | 3.6752 | 5.8422 | 6.6413 | 6.1021 | 4.5415 | 4.5360 | H4 | 1.1010 | 1.7831 | 1.7831 | 2.1845 | 2.5341 | 3.1192 | 2.8649 | 3.1755 | 2.7683 | 5.3301 | 6.2717 | 5.2910 | 4.2988 | 4.7773 | C5 | 1.5333 | 2.1779 | 2.1806 | 2.1845 | 1.1025 | 1.1136 | 1.5408 | 2.2175 | 2.1897 | 3.7645 | 4.6047 | 4.0963 | 2.4926 | 2.7334 | H6 | 2.1733 | 3.0890 | 2.5127 | 2.5341 | 1.1025 | 1.7867 | 2.1800 | 2.3799 | 3.0279 | 4.2365 | 5.0951 | 4.5719 | 3.0742 | 3.2913 | H7 | 2.2037 | 2.5455 | 2.5561 | 3.1192 | 1.1136 | 1.7867 | 2.1011 | 2.9612 | 2.7455 | 3.7213 | 4.3665 | 4.2970 | 2.3144 | 2.0252 | C8 | 2.5751 | 2.8172 | 3.5241 | 2.8649 | 1.5408 | 2.1800 | 2.1011 | 1.1031 | 1.1055 | 2.4821 | 3.4416 | 2.6096 | 1.5636 | 2.4805 | H9 | 3.2117 | 3.6456 | 4.1375 | 3.1755 | 2.2175 | 2.3799 | 2.9612 | 1.1031 | 1.7842 | 2.6602 | 3.6940 | 2.5379 | 2.2021 | 3.2526 | H10 | 2.6040 | 2.4714 | 3.6752 | 2.7683 | 2.1897 | 3.0279 | 2.7455 | 1.1055 | 1.7842 | 2.8387 | 3.7429 | 2.6987 | 2.1822 | 3.1075 | N11 | 4.9580 | 4.9553 | 5.8422 | 5.3301 | 3.7645 | 4.2365 | 3.7213 | 2.4821 | 2.6602 | 2.8387 | 1.0419 | 1.0415 | 1.4121 | 2.3579 | H12 | 5.8085 | 5.7214 | 6.6413 | 6.2717 | 4.6047 | 5.0951 | 4.3665 | 3.4416 | 3.6940 | 3.7429 | 1.0419 | 1.7669 | 2.1196 | 2.6299 | H13 | 5.1151 | 5.0827 | 6.1021 | 5.2910 | 4.0963 | 4.5719 | 4.2970 | 2.6096 | 2.5379 | 2.6987 | 1.0415 | 1.7669 | 2.1278 | 3.2620 | C14 | 3.7513 | 3.8100 | 4.5415 | 4.2988 | 2.4926 | 3.0742 | 2.3144 | 1.5636 | 2.2021 | 2.1822 | 1.4121 | 2.1196 | 2.1278 | 1.2554 | O15 | 3.9888 | 4.0219 | 4.5360 | 4.7773 | 2.7334 | 3.2913 | 2.0252 | 2.4805 | 3.2526 | 3.1075 | 2.3579 | 2.6299 | 3.2620 | 1.2554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.015 | C1 | C5 | H7 | 111.747 | |
C1 | C5 | C8 | 113.793 | H2 | C1 | H3 | 108.256 | |
H2 | C1 | H4 | 108.172 | H2 | C1 | C5 | 110.487 | |
H3 | C1 | H4 | 108.161 | H3 | C1 | C5 | 110.689 | |
H4 | C1 | C5 | 110.977 | C5 | C8 | H9 | 112.964 | |
C5 | C8 | H10 | 110.600 | C5 | C8 | C14 | 106.819 | |
H6 | C5 | H7 | 107.460 | H6 | C5 | C8 | 110.012 | |
H7 | C5 | C8 | 103.482 | C8 | C14 | N11 | 112.952 | |
C8 | C14 | O15 | 122.892 | H9 | C8 | H10 | 107.774 | |
H9 | C8 | C14 | 110.143 | H10 | C8 | C14 | 108.471 | |
N11 | C14 | O15 | 124.136 | H12 | N11 | H13 | 116.009 | |
H12 | N11 | C14 | 118.704 | H13 | N11 | C14 | 119.504 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.276 | |||
2 | H | 0.089 | |||
3 | H | 0.092 | |||
4 | H | 0.088 | |||
5 | C | -0.177 | |||
6 | H | 0.087 | |||
7 | H | 0.104 | |||
8 | C | -0.197 | |||
9 | H | 0.093 | |||
10 | H | 0.093 | |||
11 | N | -0.382 | |||
12 | H | 0.216 | |||
13 | H | 0.211 | |||
14 | C | 0.171 | |||
15 | O | -0.211 |
x | y | z | Total | |
---|---|---|---|---|
-1.241 | -2.486 | -0.642 | 2.852 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.306 | 0.367 | 0.194 |
y | 0.367 | 4.588 | -0.042 |
z | 0.194 | -0.042 | 2.661 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |