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 | -249.092435 |
Energy at 298.15K | -249.102278 |
Nuclear repulsion energy | 220.838337 |
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 | 3260 | 2961 | 31.64 | |||
2 | A | 3248 | 2951 | 38.09 | |||
3 | A | 3239 | 2942 | 68.53 | |||
4 | A | 3228 | 2933 | 49.27 | |||
5 | A | 3209 | 2915 | 3.28 | |||
6 | A | 3188 | 2897 | 8.44 | |||
7 | A | 3180 | 2889 | 11.36 | |||
8 | A | 3175 | 2884 | 18.49 | |||
9 | A | 3164 | 2875 | 28.79 | |||
10 | A | 2586 | 2350 | 16.97 | |||
11 | A | 1628 | 1479 | 1.99 | |||
12 | A | 1625 | 1476 | 8.56 | |||
13 | A | 1616 | 1469 | 5.78 | |||
14 | A | 1613 | 1465 | 8.61 | |||
15 | A | 1607 | 1460 | 0.37 | |||
16 | A | 1545 | 1403 | 2.74 | |||
17 | A | 1542 | 1401 | 2.46 | |||
18 | A | 1509 | 1371 | 1.26 | |||
19 | A | 1468 | 1334 | 1.92 | |||
20 | A | 1435 | 1304 | 3.95 | |||
21 | A | 1393 | 1266 | 1.29 | |||
22 | A | 1286 | 1168 | 2.49 | |||
23 | A | 1230 | 1117 | 0.19 | |||
24 | A | 1209 | 1099 | 6.45 | |||
25 | A | 1110 | 1009 | 1.77 | |||
26 | A | 1068 | 970 | 0.19 | |||
27 | A | 1042 | 947 | 3.28 | |||
28 | A | 952 | 865 | 0.69 | |||
29 | A | 868 | 789 | 1.10 | |||
30 | A | 817 | 743 | 2.61 | |||
31 | A | 626 | 569 | 0.17 | |||
32 | A | 585 | 531 | 1.67 | |||
33 | A | 423 | 384 | 0.38 | |||
34 | A | 353 | 321 | 1.56 | |||
35 | A | 300 | 272 | 0.32 | |||
36 | A | 232 | 210 | 0.10 | |||
37 | A | 226 | 205 | 2.76 | |||
38 | A | 183 | 166 | 7.10 | |||
39 | A | 94 | 86 | 1.72 |
A | B | C |
---|---|---|
0.21599 | 0.07412 | 0.05909 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.523 | -0.312 | 0.111 |
N2 | -2.564 | -0.706 | -0.085 |
C3 | -0.061 | 1.650 | -0.148 |
H4 | -0.169 | 1.690 | -1.227 |
H5 | -0.838 | 2.265 | 0.293 |
H6 | 0.898 | 2.078 | 0.119 |
C7 | 2.316 | -0.415 | 0.080 |
H8 | 2.461 | -0.383 | 1.157 |
H9 | 2.983 | -1.171 | -0.320 |
H10 | 2.625 | 0.541 | -0.329 |
C11 | 0.869 | -0.754 | -0.273 |
H12 | 0.738 | -0.750 | -1.352 |
H13 | 0.647 | -1.762 | 0.062 |
C14 | -0.162 | 0.204 | 0.356 |
H15 | -0.028 | 0.198 | 1.434 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1299 | 2.4610 | 2.7627 | 2.6731 | 3.4018 | 3.8406 | 4.1197 | 4.6077 | 4.2577 | 2.4626 | 2.7291 | 2.6102 | 1.4766 | 2.0606 | N2 | 1.1299 | 3.4382 | 3.5752 | 3.4570 | 4.4468 | 4.8914 | 5.1861 | 5.5716 | 5.3422 | 3.4383 | 3.5375 | 3.3832 | 2.6065 | 3.0911 | C3 | 2.4610 | 3.4382 | 1.0852 | 1.0839 | 1.0832 | 3.1573 | 3.4930 | 4.1545 | 2.9118 | 2.5809 | 2.8026 | 3.4914 | 1.5350 | 2.1477 | H4 | 2.7627 | 3.5752 | 1.0852 | 1.7572 | 1.7604 | 3.5090 | 4.1107 | 4.3524 | 3.1514 | 2.8209 | 2.6066 | 3.7740 | 2.1709 | 3.0538 | H5 | 2.6731 | 3.4570 | 1.0839 | 1.7572 | 1.7542 | 4.1441 | 4.3178 | 5.1752 | 3.9176 | 3.5137 | 3.7794 | 4.2982 | 2.1702 | 2.4962 | H6 | 3.4018 | 4.4468 | 1.0832 | 1.7604 | 1.7542 | 2.8680 | 3.0949 | 3.8854 | 2.3546 | 2.8585 | 3.1918 | 3.8482 | 2.1654 | 2.4738 | C7 | 3.8406 | 4.8914 | 3.1573 | 3.5090 | 4.1441 | 2.8680 | 1.0870 | 1.0850 | 1.0847 | 1.5277 | 2.1570 | 2.1449 | 2.5684 | 2.7753 | H8 | 4.1197 | 5.1861 | 3.4930 | 4.1107 | 4.3178 | 3.0949 | 1.0870 | 1.7535 | 1.7577 | 2.1720 | 3.0655 | 2.5276 | 2.8043 | 2.5708 | H9 | 4.6077 | 5.5716 | 4.1545 | 4.3524 | 5.1752 | 3.8854 | 1.0850 | 1.7535 | 1.7493 | 2.1557 | 2.5063 | 2.4401 | 3.4981 | 3.7440 | H10 | 4.2577 | 5.3422 | 2.9118 | 3.1514 | 3.9176 | 2.3546 | 1.0847 | 1.7577 | 1.7493 | 2.1825 | 2.5048 | 3.0609 | 2.8889 | 3.2035 | C11 | 2.4626 | 3.4383 | 2.5809 | 2.8209 | 3.5137 | 2.8585 | 1.5277 | 2.1720 | 2.1557 | 2.1825 | 1.0868 | 1.0855 | 1.5408 | 2.1504 | H12 | 2.7291 | 3.5375 | 2.8026 | 2.6066 | 3.7794 | 3.1918 | 2.1570 | 3.0655 | 2.5063 | 2.5048 | 1.0868 | 1.7414 | 2.1535 | 3.0413 | H13 | 2.6102 | 3.3832 | 3.4914 | 3.7740 | 4.2982 | 3.8482 | 2.1449 | 2.5276 | 2.4401 | 3.0609 | 1.0855 | 1.7414 | 2.1457 | 2.4854 | C14 | 1.4766 | 2.6065 | 1.5350 | 2.1709 | 2.1702 | 2.1654 | 2.5684 | 2.8043 | 3.4981 | 2.8889 | 1.5408 | 2.1535 | 2.1457 | 1.0865 | H15 | 2.0606 | 3.0911 | 2.1477 | 3.0538 | 2.4962 | 2.4738 | 2.7753 | 2.5708 | 3.7440 | 3.2035 | 2.1504 | 3.0413 | 2.4854 | 1.0865 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 109.591 | C1 | C14 | C11 | 109.378 | |
C1 | C14 | H15 | 106.013 | N2 | C1 | C14 | 179.555 | |
C3 | C14 | C11 | 114.089 | C3 | C14 | H15 | 108.822 | |
H4 | C3 | H5 | 108.213 | H4 | C3 | H6 | 108.559 | |
H4 | C3 | C14 | 110.729 | H5 | C3 | H6 | 108.091 | |
H5 | C3 | C14 | 110.752 | H6 | C3 | C14 | 110.410 | |
C7 | C11 | H12 | 110.036 | C7 | C11 | H13 | 109.155 | |
C7 | C11 | C14 | 113.651 | H8 | C7 | H9 | 107.669 | |
H8 | C7 | H10 | 108.063 | H8 | C7 | C11 | 111.217 | |
H9 | C7 | H10 | 107.458 | H9 | C7 | C11 | 110.041 | |
H10 | C7 | C11 | 112.210 | C11 | C14 | H15 | 108.629 | |
H12 | C11 | H13 | 106.574 | H12 | C11 | C14 | 108.852 | |
H13 | C11 | C14 | 108.318 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.132 | |||
2 | N | -0.338 | |||
3 | C | -0.202 | |||
4 | H | 0.108 | |||
5 | H | 0.116 | |||
6 | H | 0.107 | |||
7 | C | -0.235 | |||
8 | H | 0.091 | |||
9 | H | 0.105 | |||
10 | H | 0.096 | |||
11 | C | -0.181 | |||
12 | H | 0.110 | |||
13 | H | 0.116 | |||
14 | C | -0.170 | |||
15 | H | 0.146 |
x | y | z | Total | |
---|---|---|---|---|
4.067 | 1.425 | 0.535 | 4.342 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.936 | 0.444 | 0.232 |
y | 0.444 | 7.832 | 0.108 |
z | 0.232 | 0.108 | 6.909 |
<r2> | 198.630 |
---|---|
(<r2>)1/2 | 14.094 |