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 | -212.396631 |
Energy at 298.15K | -212.409639 |
Nuclear repulsion energy | 194.308867 |
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 | 3819 | 3470 | 3.15 | |||
2 | A | 3745 | 3403 | 0.45 | |||
3 | A | 3216 | 2922 | 53.29 | |||
4 | A | 3210 | 2916 | 85.72 | |||
5 | A | 3205 | 2912 | 85.45 | |||
6 | A | 3195 | 2903 | 16.52 | |||
7 | A | 3182 | 2891 | 27.43 | |||
8 | A | 3152 | 2864 | 32.69 | |||
9 | A | 3147 | 2859 | 17.39 | |||
10 | A | 3141 | 2854 | 33.56 | |||
11 | A | 3082 | 2800 | 63.33 | |||
12 | A | 1794 | 1630 | 37.96 | |||
13 | A | 1636 | 1486 | 9.90 | |||
14 | A | 1628 | 1479 | 4.13 | |||
15 | A | 1621 | 1473 | 4.78 | |||
16 | A | 1611 | 1464 | 1.63 | |||
17 | A | 1604 | 1458 | 0.96 | |||
18 | A | 1561 | 1418 | 10.30 | |||
19 | A | 1539 | 1399 | 1.80 | |||
20 | A | 1528 | 1388 | 6.07 | |||
21 | A | 1490 | 1354 | 1.52 | |||
22 | A | 1458 | 1325 | 0.18 | |||
23 | A | 1422 | 1292 | 7.45 | |||
24 | A | 1324 | 1203 | 0.02 | |||
25 | A | 1286 | 1169 | 1.23 | |||
26 | A | 1261 | 1146 | 6.19 | |||
27 | A | 1160 | 1054 | 2.42 | |||
28 | A | 1156 | 1051 | 27.28 | |||
29 | A | 1035 | 940 | 0.23 | |||
30 | A | 1003 | 911 | 0.64 | |||
31 | A | 996 | 905 | 9.69 | |||
32 | A | 992 | 901 | 23.31 | |||
33 | A | 895 | 813 | 101.28 | |||
34 | A | 841 | 764 | 4.87 | |||
35 | A | 513 | 466 | 6.08 | |||
36 | A | 443 | 402 | 0.58 | |||
37 | A | 387 | 351 | 0.27 | |||
38 | A | 291 | 264 | 17.93 | |||
39 | A | 284 | 258 | 2.94 | |||
40 | A | 248 | 225 | 16.37 | |||
41 | A | 229 | 208 | 10.98 | |||
42 | A | 127 | 115 | 3.75 |
A | B | C |
---|---|---|
0.25126 | 0.11586 | 0.08728 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.010 | -0.024 | -0.189 |
H2 | -2.805 | -0.580 | 0.042 |
H3 | -2.137 | 0.867 | 0.242 |
C4 | -0.779 | -0.666 | 0.245 |
H5 | -0.682 | -0.699 | 1.333 |
H6 | -0.814 | -1.695 | -0.095 |
C7 | 1.714 | -0.808 | 0.020 |
H8 | 1.867 | -0.835 | 1.095 |
H9 | 1.637 | -1.832 | -0.329 |
H10 | 2.601 | -0.373 | -0.427 |
C11 | 0.612 | 1.452 | 0.111 |
H12 | 1.510 | 1.896 | -0.305 |
H13 | -0.225 | 2.059 | -0.211 |
H14 | 0.684 | 1.518 | 1.193 |
C15 | 0.466 | -0.002 | -0.341 |
H16 | 0.352 | -0.009 | -1.421 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 0.9976 | 0.9974 | 1.4546 | 2.1292 | 2.0573 | 3.8107 | 4.1630 | 4.0725 | 4.6294 | 3.0233 | 4.0103 | 2.7426 | 3.3974 | 2.4807 | 2.6640 | H2 | 0.9976 | 1.6057 | 2.0382 | 2.4875 | 2.2867 | 4.5247 | 4.7957 | 4.6299 | 5.4299 | 3.9760 | 4.9865 | 3.6988 | 4.2307 | 3.3442 | 3.5265 | H3 | 0.9974 | 1.6057 | 2.0476 | 2.3991 | 2.9028 | 4.2049 | 4.4328 | 4.6744 | 4.9423 | 2.8136 | 3.8282 | 2.2979 | 3.0472 | 2.8056 | 3.1191 | C4 | 1.4546 | 2.0382 | 2.0476 | 1.0921 | 1.0843 | 2.5069 | 2.7836 | 2.7433 | 3.4582 | 2.5372 | 3.4789 | 2.8178 | 2.7941 | 1.5285 | 2.1190 | H5 | 2.1292 | 2.4875 | 2.3991 | 1.0921 | 1.7455 | 2.7345 | 2.5636 | 3.0700 | 3.7389 | 2.7915 | 3.7707 | 3.1930 | 2.6074 | 2.1465 | 3.0219 | H6 | 2.0573 | 2.2867 | 2.9028 | 1.0843 | 1.7455 | 2.6808 | 3.0557 | 2.4652 | 3.6762 | 3.4606 | 4.2819 | 3.8016 | 3.7713 | 2.1368 | 2.4421 | C7 | 3.8107 | 4.5247 | 4.2049 | 2.5069 | 2.7345 | 2.6808 | 1.0861 | 1.0847 | 1.0841 | 2.5156 | 2.7310 | 3.4689 | 2.8015 | 1.5285 | 2.1376 | H8 | 4.1630 | 4.7957 | 4.4328 | 2.7836 | 2.5636 | 3.0557 | 1.0861 | 1.7537 | 1.7512 | 2.7873 | 3.0890 | 3.8017 | 2.6350 | 2.1716 | 3.0505 | H9 | 4.0725 | 4.6299 | 4.6744 | 2.7433 | 3.0700 | 2.4652 | 1.0847 | 1.7537 | 1.7517 | 3.4681 | 3.7303 | 4.3155 | 3.8013 | 2.1726 | 2.4836 | H10 | 4.6294 | 5.4299 | 4.9423 | 3.4582 | 3.7389 | 3.6762 | 1.0841 | 1.7512 | 1.7517 | 2.7517 | 2.5203 | 3.7345 | 3.1422 | 2.1679 | 2.4852 | C11 | 3.0233 | 3.9760 | 2.8136 | 2.5372 | 2.7915 | 3.4606 | 2.5156 | 2.7873 | 3.4681 | 2.7517 | 1.0843 | 1.0833 | 1.0868 | 1.5291 | 2.1326 | H12 | 4.0103 | 4.9865 | 3.8282 | 3.4789 | 3.7707 | 4.2819 | 2.7310 | 3.0890 | 3.7303 | 2.5203 | 1.0843 | 1.7452 | 1.7520 | 2.1657 | 2.4925 | H13 | 2.7426 | 3.6988 | 2.2979 | 2.8178 | 3.1930 | 3.8016 | 3.4689 | 3.8017 | 4.3155 | 3.7345 | 1.0833 | 1.7452 | 1.7579 | 2.1777 | 2.4647 | H14 | 3.3974 | 4.2307 | 3.0472 | 2.7941 | 2.6074 | 3.7713 | 2.8015 | 2.6350 | 3.8013 | 3.1422 | 1.0868 | 1.7520 | 1.7579 | 2.1705 | 3.0458 | C15 | 2.4807 | 3.3442 | 2.8056 | 1.5285 | 2.1465 | 2.1368 | 1.5285 | 2.1716 | 2.1726 | 2.1679 | 1.5291 | 2.1657 | 2.1777 | 2.1705 | 1.0863 | H16 | 2.6640 | 3.5265 | 3.1191 | 2.1190 | 3.0219 | 2.4421 | 2.1376 | 3.0505 | 2.4836 | 2.4852 | 2.1326 | 2.4925 | 2.4647 | 3.0458 | 1.0863 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C4 | H5 | 112.681 | N1 | C4 | H6 | 107.357 | |
N1 | C4 | C15 | 112.507 | H2 | N1 | H3 | 107.194 | |
H2 | N1 | C4 | 111.073 | H3 | N1 | C4 | 111.898 | |
C4 | C15 | C7 | 110.185 | C4 | C15 | C11 | 112.163 | |
C4 | C15 | H16 | 107.059 | H5 | C4 | H6 | 106.652 | |
H5 | C4 | C15 | 108.847 | H6 | C4 | C15 | 108.545 | |
C7 | C15 | C11 | 110.726 | C7 | C15 | H16 | 108.490 | |
H8 | C7 | H9 | 107.776 | H8 | C7 | H10 | 107.596 | |
H8 | C7 | C15 | 111.187 | H9 | C7 | H10 | 107.741 | |
H9 | C7 | C15 | 111.358 | H10 | C7 | C15 | 111.009 | |
C11 | C15 | H16 | 108.059 | H12 | C11 | H13 | 107.243 | |
H12 | C11 | H14 | 107.606 | H12 | C11 | C15 | 110.783 | |
H13 | C11 | H14 | 108.201 | H13 | C11 | C15 | 111.808 | |
H14 | C11 | C15 | 111.016 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.913 | |||
2 | H | 0.169 | |||
3 | H | 0.173 | |||
4 | C | 0.186 | |||
5 | H | 0.117 | |||
6 | H | 0.110 | |||
7 | C | -0.376 | |||
8 | H | 0.136 | |||
9 | H | 0.121 | |||
10 | H | 0.122 | |||
11 | C | -0.403 | |||
12 | H | 0.121 | |||
13 | H | 0.125 | |||
14 | H | 0.133 | |||
15 | C | 0.087 | |||
16 | H | 0.093 |
x | y | z | Total | |
---|---|---|---|---|
-0.115 | -0.161 | 1.117 | 1.135 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.119 | -0.088 | 0.047 |
y | -0.088 | 8.453 | -0.047 |
z | 0.047 | -0.047 | 7.560 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |