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 | -229.683803 |
Energy at 298.15K | -229.696237 |
HF Energy | -229.683803 |
Nuclear repulsion energy |
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 | 3478 | 3409 | 1.40 | |||
2 | A | 3467 | 3399 | 1.97 | |||
3 | A | 3379 | 3313 | 9.44 | |||
4 | A | 3375 | 3309 | 3.59 | |||
5 | A | 3073 | 3013 | 38.73 | |||
6 | A | 3056 | 2996 | 40.27 | |||
7 | A | 3039 | 2980 | 31.72 | |||
8 | A | 2989 | 2930 | 53.28 | |||
9 | A | 2983 | 2924 | 25.34 | |||
10 | A | 2838 | 2783 | 104.33 | |||
11 | A | 1673 | 1641 | 3.32 | |||
12 | A | 1661 | 1629 | 50.32 | |||
13 | A | 1504 | 1475 | 2.34 | |||
14 | A | 1492 | 1463 | 3.63 | |||
15 | A | 1474 | 1445 | 0.42 | |||
16 | A | 1406 | 1379 | 7.23 | |||
17 | A | 1400 | 1372 | 3.77 | |||
18 | A | 1391 | 1364 | 2.13 | |||
19 | A | 1365 | 1338 | 14.39 | |||
20 | A | 1333 | 1307 | 14.72 | |||
21 | A | 1261 | 1236 | 1.48 | |||
22 | A | 1201 | 1177 | 4.90 | |||
23 | A | 1149 | 1126 | 3.43 | |||
24 | A | 1090 | 1068 | 8.10 | |||
25 | A | 1046 | 1025 | 12.39 | |||
26 | A | 1009 | 989 | 1.57 | |||
27 | A | 949 | 930 | 23.26 | |||
28 | A | 914 | 896 | 134.86 | |||
29 | A | 889 | 871 | 66.91 | |||
30 | A | 838 | 821 | 84.20 | |||
31 | A | 790 | 774 | 36.56 | |||
32 | A | 487 | 477 | 3.55 | |||
33 | A | 467 | 458 | 23.88 | |||
34 | A | 371 | 364 | 47.99 | |||
35 | A | 364 | 357 | 5.38 | |||
36 | A | 257 | 252 | 6.33 | |||
37 | A | 247 | 242 | 47.78 | |||
38 | A | 219 | 214 | 15.09 | |||
39 | A | 115 | 113 | 5.57 |
A | B | C |
---|---|---|
0.26375 | 0.11555 | 0.08824 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.479 | 1.393 | -0.227 |
H2 | -0.309 | 1.914 | 0.167 |
H3 | 1.315 | 1.886 | 0.096 |
N4 | -2.066 | -0.138 | 0.025 |
H5 | -2.123 | 0.750 | -0.479 |
H6 | -2.174 | 0.085 | 1.019 |
C7 | -0.745 | -0.738 | -0.207 |
H8 | -0.748 | -1.749 | 0.233 |
H9 | -0.622 | -0.852 | -1.295 |
C10 | 1.779 | -0.676 | -0.034 |
H11 | 1.779 | -1.714 | 0.332 |
H12 | 1.899 | -0.687 | -1.127 |
H13 | 2.652 | -0.166 | 0.401 |
C14 | 0.475 | 0.032 | 0.343 |
H15 | 0.390 | 0.036 | 1.454 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0233 | 1.0233 | 2.9802 | 2.6916 | 3.2092 | 2.4576 | 3.4040 | 2.7192 | 2.4516 | 3.4140 | 2.6752 | 2.7475 | 1.4756 | 2.1628 | H2 | 1.0233 | 1.6257 | 2.7051 | 2.2502 | 2.7475 | 2.7138 | 3.6898 | 3.1449 | 3.3330 | 4.1890 | 3.6495 | 3.6261 | 2.0460 | 2.3817 | H3 | 1.0233 | 1.6257 | 3.9410 | 3.6661 | 4.0333 | 3.3500 | 4.1816 | 3.6313 | 2.6072 | 3.6370 | 2.9086 | 2.4680 | 2.0505 | 2.4749 | N4 | 2.9802 | 2.7051 | 3.9410 | 1.0223 | 1.0239 | 1.4692 | 2.0920 | 2.0830 | 3.8826 | 4.1669 | 4.1655 | 4.7331 | 2.5658 | 2.8464 | H5 | 2.6916 | 2.2502 | 3.6661 | 1.0223 | 1.6393 | 2.0459 | 2.9396 | 2.3424 | 4.1779 | 4.6854 | 4.3201 | 4.9410 | 2.8172 | 3.2496 | H6 | 3.2092 | 2.7475 | 4.0333 | 1.0239 | 1.6393 | 2.0545 | 2.4526 | 2.9395 | 4.1606 | 4.3972 | 4.6681 | 4.8720 | 2.7336 | 2.6007 | C7 | 2.4576 | 2.7138 | 3.3500 | 1.4692 | 2.0459 | 2.0545 | 1.1023 | 1.1009 | 2.5306 | 2.7597 | 2.8003 | 3.4986 | 1.5439 | 2.1556 | H8 | 3.4040 | 3.6898 | 4.1816 | 2.0920 | 2.9396 | 2.4526 | 1.1023 | 1.7757 | 2.7575 | 2.5293 | 3.1593 | 3.7542 | 2.1628 | 2.4435 | H9 | 2.7192 | 3.1449 | 3.6313 | 2.0830 | 2.3424 | 2.9395 | 1.1009 | 1.7757 | 2.7174 | 3.0255 | 2.5321 | 3.7506 | 2.1605 | 3.0611 | C10 | 2.4516 | 3.3330 | 2.6072 | 3.8826 | 4.1779 | 4.1606 | 2.5306 | 2.7575 | 2.7174 | 1.0997 | 1.0998 | 1.1012 | 1.5314 | 2.1566 | H11 | 3.4140 | 4.1890 | 3.6370 | 4.1669 | 4.6854 | 4.3972 | 2.7597 | 2.5293 | 3.0255 | 1.0997 | 1.7874 | 1.7783 | 2.1796 | 2.5003 | H12 | 2.6752 | 3.6495 | 2.9086 | 4.1655 | 4.3201 | 4.6681 | 2.8003 | 3.1593 | 2.5321 | 1.0998 | 1.7874 | 1.7813 | 2.1700 | 3.0765 | H13 | 2.7475 | 3.6261 | 2.4680 | 4.7331 | 4.9410 | 4.8720 | 3.4986 | 3.7542 | 3.7506 | 1.1012 | 1.7783 | 1.7813 | 2.1876 | 2.5040 | C14 | 1.4756 | 2.0460 | 2.0505 | 2.5658 | 2.8172 | 2.7336 | 1.5439 | 2.1628 | 2.1605 | 1.5314 | 2.1796 | 2.1700 | 2.1876 | 1.1144 | H15 | 2.1628 | 2.3817 | 2.4749 | 2.8464 | 3.2496 | 2.6007 | 2.1556 | 2.4435 | 3.0611 | 2.1566 | 2.5003 | 3.0765 | 2.5040 | 1.1144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.185 | N1 | C14 | C10 | 109.228 | |
N1 | C14 | H15 | 112.306 | H2 | N1 | H3 | 105.407 | |
H2 | N1 | C14 | 108.990 | H3 | N1 | C14 | 109.396 | |
N4 | C7 | H8 | 107.872 | N4 | C7 | H9 | 107.369 | |
N4 | C7 | C14 | 117.005 | H5 | N4 | H6 | 106.918 | |
H5 | N4 | C7 | 109.520 | H6 | N4 | C7 | 110.103 | |
C7 | C14 | C10 | 110.868 | C7 | C14 | H15 | 107.219 | |
H8 | C7 | H9 | 107.267 | H8 | C7 | C14 | 108.599 | |
H9 | C7 | C14 | 108.339 | C10 | C14 | H15 | 108.031 | |
H11 | C10 | H12 | 108.678 | H11 | C10 | H13 | 107.702 | |
H11 | C10 | C14 | 110.909 | H12 | C10 | H13 | 108.005 | |
H12 | C10 | C14 | 109.994 | H13 | C10 | C14 | 111.449 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.706 | |||
2 | H | 0.278 | |||
3 | H | 0.294 | |||
4 | N | -0.704 | |||
5 | H | 0.299 | |||
6 | H | 0.287 | |||
7 | C | -0.138 | |||
8 | H | 0.138 | |||
9 | H | 0.152 | |||
10 | C | -0.458 | |||
11 | H | 0.148 | |||
12 | H | 0.162 | |||
13 | H | 0.140 | |||
14 | C | 0.008 | |||
15 | H | 0.099 |
x | y | z | Total | |
---|---|---|---|---|
1.013 | 1.172 | 1.729 | 2.321 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.935 | -0.229 | -0.106 |
y | -0.229 | 7.311 | -0.070 |
z | -0.106 | -0.070 | 6.327 |
<r2> | 144.664 |
---|---|
(<r2>)1/2 | 12.028 |