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 | -229.798487 |
Energy at 298.15K | -229.810991 |
Nuclear repulsion energy | 195.319812 |
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 | 3597 | 3463 | 0.15 | |||
2 | A | 3579 | 3445 | 0.59 | |||
3 | A | 3506 | 3375 | 3.79 | |||
4 | A | 3504 | 3373 | 2.34 | |||
5 | A | 3117 | 3001 | 37.21 | |||
6 | A | 3100 | 2985 | 38.72 | |||
7 | A | 3084 | 2969 | 29.85 | |||
8 | A | 3037 | 2924 | 54.06 | |||
9 | A | 3031 | 2918 | 18.88 | |||
10 | A | 2908 | 2800 | 92.74 | |||
11 | A | 1715 | 1651 | 11.90 | |||
12 | A | 1703 | 1640 | 69.14 | |||
13 | A | 1514 | 1458 | 4.92 | |||
14 | A | 1503 | 1447 | 7.13 | |||
15 | A | 1481 | 1425 | 1.44 | |||
16 | A | 1425 | 1372 | 2.25 | |||
17 | A | 1413 | 1361 | 12.35 | |||
18 | A | 1407 | 1354 | 4.64 | |||
19 | A | 1382 | 1330 | 11.29 | |||
20 | A | 1347 | 1297 | 7.13 | |||
21 | A | 1274 | 1227 | 1.17 | |||
22 | A | 1217 | 1171 | 4.75 | |||
23 | A | 1175 | 1131 | 5.17 | |||
24 | A | 1123 | 1081 | 13.02 | |||
25 | A | 1059 | 1019 | 13.43 | |||
26 | A | 1029 | 990 | 0.96 | |||
27 | A | 961 | 926 | 11.42 | |||
28 | A | 912 | 878 | 88.37 | |||
29 | A | 886 | 853 | 98.42 | |||
30 | A | 845 | 814 | 95.71 | |||
31 | A | 796 | 767 | 91.60 | |||
32 | A | 494 | 475 | 2.98 | |||
33 | A | 469 | 451 | 23.83 | |||
34 | A | 373 | 359 | 57.04 | |||
35 | A | 366 | 352 | 1.09 | |||
36 | A | 255 | 246 | 6.01 | |||
37 | A | 240 | 231 | 24.92 | |||
38 | A | 218 | 210 | 38.23 | |||
39 | A | 121 | 116 | 7.15 |
A | B | C |
---|---|---|
0.26717 | 0.11692 | 0.08927 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.477 | 1.384 | -0.218 |
H2 | -0.293 | 1.918 | 0.172 |
H3 | 1.325 | 1.870 | 0.057 |
N4 | -2.050 | -0.133 | 0.022 |
H5 | -2.138 | 0.735 | -0.494 |
H6 | -2.199 | 0.070 | 1.005 |
C7 | -0.741 | -0.732 | -0.201 |
H8 | -0.748 | -1.739 | 0.231 |
H9 | -0.614 | -0.851 | -1.283 |
C10 | 1.766 | -0.674 | -0.035 |
H11 | 1.771 | -1.709 | 0.319 |
H12 | 1.889 | -0.679 | -1.123 |
H13 | 2.638 | -0.174 | 0.398 |
C14 | 0.472 | 0.032 | 0.344 |
H15 | 0.394 | 0.040 | 1.449 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0147 | 1.0148 | 2.9573 | 2.7087 | 3.2223 | 2.4414 | 3.3852 | 2.7052 | 2.4350 | 3.3953 | 2.6582 | 2.7347 | 1.4643 | 2.1429 | H2 | 1.0147 | 1.6221 | 2.7048 | 2.2910 | 2.7820 | 2.7127 | 3.6857 | 3.1439 | 3.3160 | 4.1749 | 3.6299 | 3.6077 | 2.0421 | 2.3718 | H3 | 1.0148 | 1.6221 | 3.9242 | 3.6854 | 4.0683 | 3.3317 | 4.1655 | 3.5990 | 2.5830 | 3.6155 | 2.8643 | 2.4531 | 2.0458 | 2.4798 | N4 | 2.9573 | 2.7048 | 3.9242 | 1.0133 | 1.0146 | 1.4564 | 2.0780 | 2.0689 | 3.8543 | 4.1436 | 4.1377 | 4.7035 | 2.5480 | 2.8350 | H5 | 2.7087 | 2.2910 | 3.6854 | 1.0133 | 1.6404 | 2.0461 | 2.9287 | 2.3364 | 4.1754 | 4.6808 | 4.3136 | 4.9432 | 2.8300 | 3.2659 | H6 | 3.2223 | 2.7820 | 4.0683 | 1.0146 | 1.6404 | 2.0551 | 2.4451 | 2.9317 | 4.1660 | 4.4040 | 4.6686 | 4.8813 | 2.7522 | 2.6307 | C7 | 2.4414 | 2.7127 | 3.3317 | 1.4564 | 2.0461 | 2.0551 | 1.0967 | 1.0955 | 2.5131 | 2.7451 | 2.7869 | 3.4773 | 1.5337 | 2.1461 | H8 | 3.3852 | 3.6857 | 4.1655 | 2.0780 | 2.9287 | 2.4451 | 1.0967 | 1.7607 | 2.7436 | 2.5209 | 3.1481 | 3.7348 | 2.1541 | 2.4399 | H9 | 2.7052 | 3.1439 | 3.5990 | 2.0689 | 2.3364 | 2.9317 | 1.0955 | 1.7607 | 2.6926 | 2.9981 | 2.5135 | 3.7231 | 2.1458 | 3.0446 | C10 | 2.4350 | 3.3160 | 2.5830 | 3.8543 | 4.1754 | 4.1660 | 2.5131 | 2.7436 | 2.6926 | 1.0938 | 1.0941 | 1.0952 | 1.5215 | 2.1434 | H11 | 3.3953 | 4.1749 | 3.6155 | 4.1436 | 4.6808 | 4.4040 | 2.7451 | 2.5209 | 2.9981 | 1.0938 | 1.7755 | 1.7648 | 2.1718 | 2.4960 | H12 | 2.6582 | 3.6299 | 2.8643 | 4.1377 | 4.3136 | 4.6686 | 2.7869 | 3.1481 | 2.5135 | 1.0941 | 1.7755 | 1.7694 | 2.1589 | 3.0598 | H13 | 2.7347 | 3.6077 | 2.4531 | 4.7035 | 4.9432 | 4.8813 | 3.4773 | 3.7348 | 3.7231 | 1.0952 | 1.7648 | 1.7694 | 2.1765 | 2.4872 | C14 | 1.4643 | 2.0421 | 2.0458 | 2.5480 | 2.8300 | 2.7522 | 1.5337 | 2.1541 | 2.1458 | 1.5215 | 2.1718 | 2.1589 | 2.1765 | 1.1078 | H15 | 2.1429 | 2.3718 | 2.4798 | 2.8350 | 3.2659 | 2.6307 | 2.1461 | 2.4399 | 3.0446 | 2.1434 | 2.4960 | 3.0598 | 2.4872 | 1.1078 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.024 | N1 | C14 | C10 | 109.270 | |
N1 | C14 | H15 | 112.102 | H2 | N1 | H3 | 106.119 | |
H2 | N1 | C14 | 109.592 | H3 | N1 | C14 | 109.896 | |
N4 | C7 | H8 | 108.136 | N4 | C7 | H9 | 107.487 | |
N4 | C7 | C14 | 116.867 | H5 | N4 | H6 | 107.984 | |
H5 | N4 | C7 | 110.603 | H6 | N4 | C7 | 111.280 | |
C7 | C14 | C10 | 110.681 | C7 | C14 | H15 | 107.576 | |
H8 | C7 | H9 | 106.865 | H8 | C7 | C14 | 108.821 | |
H9 | C7 | C14 | 108.239 | C10 | C14 | H15 | 108.184 | |
H11 | C10 | H12 | 108.481 | H11 | C10 | H13 | 107.456 | |
H11 | C10 | C14 | 111.228 | H12 | C10 | H13 | 107.835 | |
H12 | C10 | C14 | 110.187 | H13 | C10 | C14 | 111.520 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.762 | |||
2 | H | 0.306 | |||
3 | H | 0.326 | |||
4 | N | -0.755 | |||
5 | H | 0.321 | |||
6 | H | 0.310 | |||
7 | C | -0.249 | |||
8 | H | 0.214 | |||
9 | H | 0.222 | |||
10 | C | -0.651 | |||
11 | H | 0.220 | |||
12 | H | 0.229 | |||
13 | H | 0.215 | |||
14 | C | -0.124 | |||
15 | H | 0.177 |
x | y | z | Total | |
---|---|---|---|---|
0.985 | 1.201 | 1.769 | 2.354 | |
CHELPG | ||||
AIM | ||||
ESP |
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> | 143.559 |
---|---|
(<r2>)1/2 | 11.982 |