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 | -286.167955 |
Energy at 298.15K | -286.178562 |
HF Energy | -286.167955 |
Nuclear repulsion energy | 249.564436 |
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 | 3972 | 3600 | 52.01 | |||
2 | A | 3830 | 3472 | 55.19 | |||
3 | A | 3252 | 2948 | 49.35 | |||
4 | A | 3245 | 2941 | 2.46 | |||
5 | A | 3221 | 2920 | 66.03 | |||
6 | A | 3217 | 2916 | 21.42 | |||
7 | A | 3171 | 2874 | 21.92 | |||
8 | A | 3163 | 2867 | 47.07 | |||
9 | A | 3158 | 2862 | 30.39 | |||
10 | A | 1924 | 1744 | 387.72 | |||
11 | A | 1769 | 1603 | 127.47 | |||
12 | A | 1632 | 1480 | 16.86 | |||
13 | A | 1618 | 1467 | 9.06 | |||
14 | A | 1609 | 1459 | 1.71 | |||
15 | A | 1604 | 1454 | 0.78 | |||
16 | A | 1547 | 1403 | 67.51 | |||
17 | A | 1542 | 1398 | 4.04 | |||
18 | A | 1524 | 1382 | 2.05 | |||
19 | A | 1457 | 1321 | 0.60 | |||
20 | A | 1384 | 1255 | 152.52 | |||
21 | A | 1296 | 1175 | 8.49 | |||
22 | A | 1233 | 1118 | 9.35 | |||
23 | A | 1210 | 1096 | 0.02 | |||
24 | A | 1156 | 1048 | 11.54 | |||
25 | A | 1045 | 947 | 0.24 | |||
26 | A | 1009 | 915 | 1.36 | |||
27 | A | 976 | 885 | 0.89 | |||
28 | A | 854 | 774 | 10.10 | |||
29 | A | 813 | 737 | 1.24 | |||
30 | A | 668 | 606 | 11.10 | |||
31 | A | 625 | 566 | 12.71 | |||
32 | A | 512 | 464 | 4.00 | |||
33 | A | 346 | 313 | 1.14 | |||
34 | A | 308 | 279 | 6.76 | |||
35 | A | 260 | 236 | 3.77 | |||
36 | A | 260 | 236 | 0.04 | |||
37 | A | 227 | 206 | 0.60 | |||
38 | A | 179 | 162 | 211.02 | |||
39 | A | 23 | 21 | 8.59 |
A | B | C |
---|---|---|
0.16676 | 0.08843 | 0.08486 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.353 | -1.268 | -0.019 |
H2 | -0.847 | -2.162 | -0.362 |
H3 | -1.416 | -1.310 | 1.059 |
H4 | -2.357 | -1.276 | -0.425 |
C5 | -1.354 | 1.267 | -0.019 |
H6 | -0.848 | 2.162 | -0.361 |
H7 | -1.417 | 1.310 | 1.059 |
C8 | -0.614 | 0.000 | -0.457 |
H9 | -0.534 | 0.000 | -1.538 |
N10 | 1.814 | 0.000 | -0.741 |
H11 | 2.738 | 0.000 | -0.387 |
H12 | 1.672 | 0.000 | -1.716 |
C13 | 0.788 | 0.000 | 0.130 |
O14 | 0.984 | -0.000 | 1.309 |
H15 | -2.358 | 1.275 | -0.425 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0837 | 1.0806 | 1.0829 | 2.5349 | 3.4838 | 2.7947 | 1.5313 | 2.1417 | 3.4866 | 4.2988 | 3.6927 | 2.4928 | 2.9713 | 2.7638 | H2 | 1.0837 | 1.7515 | 1.7524 | 3.4838 | 4.3247 | 3.7947 | 2.1770 | 2.4818 | 3.4493 | 4.1865 | 3.5852 | 2.7552 | 3.2885 | 3.7553 | H3 | 1.0806 | 1.7515 | 1.7576 | 2.7946 | 3.7947 | 2.6203 | 2.1583 | 3.0401 | 3.9227 | 4.5895 | 4.3533 | 2.7275 | 2.7452 | 3.1261 | H4 | 1.0829 | 1.7524 | 1.7576 | 2.7639 | 3.7553 | 3.1262 | 2.1601 | 2.4881 | 4.3728 | 5.2525 | 4.4186 | 3.4390 | 3.9738 | 2.5508 | C5 | 2.5349 | 3.4838 | 2.7946 | 2.7639 | 1.0837 | 1.0806 | 1.5313 | 2.1417 | 3.4870 | 4.2993 | 3.6930 | 2.4927 | 2.9717 | 1.0829 | H6 | 3.4838 | 4.3247 | 3.7947 | 3.7553 | 1.0837 | 1.7515 | 2.1770 | 2.4818 | 3.4500 | 4.1874 | 3.5856 | 2.7551 | 3.2892 | 1.7524 | H7 | 2.7947 | 3.7947 | 2.6203 | 3.1262 | 1.0806 | 1.7515 | 2.1583 | 3.0401 | 3.9230 | 4.5900 | 4.3535 | 2.7274 | 2.7456 | 1.7576 | C8 | 1.5313 | 2.1770 | 2.1583 | 2.1601 | 1.5313 | 2.1770 | 2.1583 | 1.0844 | 2.4444 | 3.3530 | 2.6096 | 1.5199 | 2.3812 | 2.1601 | H9 | 2.1417 | 2.4818 | 3.0401 | 2.4881 | 2.1417 | 2.4818 | 3.0401 | 1.0844 | 2.4795 | 3.4688 | 2.2128 | 2.1284 | 3.2263 | 2.4881 | N10 | 3.4866 | 3.4493 | 3.9227 | 4.3728 | 3.4870 | 3.4500 | 3.9230 | 2.4444 | 2.4795 | 0.9898 | 0.9854 | 1.3452 | 2.2113 | 4.3732 | H11 | 4.2988 | 4.1865 | 4.5895 | 5.2525 | 4.2993 | 4.1874 | 4.5900 | 3.3530 | 3.4688 | 0.9898 | 1.7039 | 2.0173 | 2.4401 | 5.2529 | H12 | 3.6927 | 3.5852 | 4.3533 | 4.4186 | 3.6930 | 3.5856 | 4.3535 | 2.6096 | 2.2128 | 0.9854 | 1.7039 | 2.0461 | 3.1020 | 4.4188 | C13 | 2.4928 | 2.7552 | 2.7275 | 3.4390 | 2.4927 | 2.7551 | 2.7274 | 1.5199 | 2.1284 | 1.3452 | 2.0173 | 2.0461 | 1.1953 | 3.4389 | O14 | 2.9713 | 3.2885 | 2.7452 | 3.9738 | 2.9717 | 3.2892 | 2.7456 | 2.3812 | 3.2263 | 2.2113 | 2.4401 | 3.1020 | 1.1953 | 3.9741 | H15 | 2.7638 | 3.7553 | 3.1261 | 2.5508 | 1.0829 | 1.7524 | 1.7576 | 2.1601 | 2.4881 | 4.3732 | 5.2529 | 4.4188 | 3.4389 | 3.9741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.728 | C1 | C8 | H9 | 108.724 | |
C1 | C8 | C13 | 109.570 | H2 | C1 | H3 | 108.053 | |
H2 | C1 | H4 | 107.962 | H2 | C1 | C8 | 111.567 | |
H3 | C1 | H4 | 108.653 | H3 | C1 | C8 | 110.254 | |
H4 | C1 | C8 | 110.259 | C5 | C8 | H9 | 108.724 | |
C5 | C8 | C13 | 109.566 | H6 | C5 | H7 | 108.053 | |
H6 | C5 | C8 | 111.567 | H6 | C5 | H15 | 107.963 | |
H7 | C5 | C8 | 110.255 | H7 | C5 | H15 | 108.654 | |
C8 | C5 | H15 | 110.256 | C8 | C13 | N10 | 116.982 | |
C8 | C13 | O14 | 122.112 | H9 | C8 | C13 | 108.463 | |
N10 | C13 | O14 | 120.905 | H11 | N10 | H12 | 119.235 | |
H11 | N10 | C13 | 118.737 | H12 | N10 | C13 | 122.028 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.221 | |||
2 | H | 0.060 | |||
3 | H | 0.087 | |||
4 | H | 0.058 | |||
5 | C | -0.221 | |||
6 | H | 0.060 | |||
7 | H | 0.087 | |||
8 | C | 0.120 | |||
9 | H | -0.010 | |||
10 | N | -0.411 | |||
11 | H | 0.206 | |||
12 | H | 0.195 | |||
13 | C | 0.435 | |||
14 | O | -0.504 | |||
15 | H | 0.058 |
x | y | z | Total | |
---|---|---|---|---|
-0.060 | 0.001 | -3.860 | 3.861 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.758 | 0.000 | -0.219 |
y | 0.000 | 7.502 | 0.000 |
z | -0.219 | 0.000 | 8.057 |
<r2> | 171.553 |
---|---|
(<r2>)1/2 | 13.098 |