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 | -228.408311 |
Energy at 298.15K | -228.421131 |
HF Energy | -228.408311 |
Nuclear repulsion energy | 196.111245 |
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 | 3820 | 3462 | 2.59 | |||
2 | A | 3809 | 3453 | 1.41 | |||
3 | A | 3737 | 3387 | 0.21 | |||
4 | A | 3732 | 3382 | 0.79 | |||
5 | A | 3228 | 2926 | 65.34 | |||
6 | A | 3212 | 2911 | 51.56 | |||
7 | A | 3208 | 2908 | 20.53 | |||
8 | A | 3170 | 2873 | 53.66 | |||
9 | A | 3157 | 2861 | 21.90 | |||
10 | A | 3062 | 2775 | 81.91 | |||
11 | A | 1795 | 1627 | 17.18 | |||
12 | A | 1788 | 1621 | 52.43 | |||
13 | A | 1618 | 1467 | 1.93 | |||
14 | A | 1612 | 1461 | 5.91 | |||
15 | A | 1606 | 1455 | 0.15 | |||
16 | A | 1553 | 1408 | 0.33 | |||
17 | A | 1535 | 1392 | 13.00 | |||
18 | A | 1515 | 1374 | 11.41 | |||
19 | A | 1491 | 1351 | 4.80 | |||
20 | A | 1462 | 1325 | 10.38 | |||
21 | A | 1361 | 1234 | 0.89 | |||
22 | A | 1303 | 1181 | 5.41 | |||
23 | A | 1258 | 1140 | 8.95 | |||
24 | A | 1179 | 1068 | 24.90 | |||
25 | A | 1128 | 1022 | 11.56 | |||
26 | A | 1089 | 987 | 2.92 | |||
27 | A | 1019 | 924 | 3.51 | |||
28 | A | 965 | 875 | 44.05 | |||
29 | A | 936 | 849 | 120.10 | |||
30 | A | 906 | 822 | 100.81 | |||
31 | A | 839 | 760 | 91.40 | |||
32 | A | 525 | 475 | 0.31 | |||
33 | A | 502 | 455 | 17.54 | |||
34 | A | 396 | 359 | 0.97 | |||
35 | A | 351 | 318 | 48.42 | |||
36 | A | 281 | 255 | 12.24 | |||
37 | A | 260 | 236 | 19.40 | |||
38 | A | 236 | 214 | 23.40 | |||
39 | A | 134 | 121 | 3.64 |
A | B | C |
---|---|---|
0.26797 | 0.11725 | 0.08944 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.524 | 1.387 | -0.216 |
H2 | -0.215 | 1.951 | 0.146 |
H3 | 1.369 | 1.841 | 0.059 |
N4 | -2.057 | -0.118 | 0.032 |
H5 | -2.158 | 0.744 | -0.458 |
H6 | -2.197 | 0.069 | 1.003 |
C7 | -0.754 | -0.715 | -0.215 |
H8 | -0.767 | -1.711 | 0.211 |
H9 | -0.641 | -0.828 | -1.286 |
C10 | 1.747 | -0.706 | -0.026 |
H11 | 1.728 | -1.722 | 0.350 |
H12 | 1.878 | -0.738 | -1.100 |
H13 | 2.614 | -0.215 | 0.402 |
C14 | 0.465 | 0.033 | 0.331 |
H15 | 0.382 | 0.055 | 1.420 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 0.9973 | 0.9985 | 2.9980 | 2.7684 | 3.2598 | 2.4598 | 3.3836 | 2.7220 | 2.4316 | 3.3819 | 2.6701 | 2.7046 | 1.4617 | 2.1145 | H2 | 0.9973 | 1.5899 | 2.7731 | 2.3663 | 2.8649 | 2.7439 | 3.7047 | 3.1557 | 3.3072 | 4.1605 | 3.6279 | 3.5715 | 2.0437 | 2.3610 | H3 | 0.9985 | 1.5899 | 3.9471 | 3.7300 | 4.0925 | 3.3343 | 4.1482 | 3.6026 | 2.5765 | 3.5931 | 2.8732 | 2.4275 | 2.0400 | 2.4527 | N4 | 2.9980 | 2.7731 | 3.9471 | 0.9967 | 0.9987 | 1.4541 | 2.0579 | 2.0611 | 3.8497 | 4.1236 | 4.1412 | 4.6865 | 2.5443 | 2.8115 | H5 | 2.7684 | 2.3663 | 3.7300 | 0.9967 | 1.6099 | 2.0387 | 2.9001 | 2.3362 | 4.1877 | 4.6729 | 4.3467 | 4.9424 | 2.8299 | 3.2329 | H6 | 3.2598 | 2.8649 | 4.0925 | 0.9987 | 1.6099 | 2.0446 | 2.4172 | 2.9101 | 4.1490 | 4.3641 | 4.6561 | 4.8565 | 2.7459 | 2.6123 | C7 | 2.4598 | 2.7439 | 3.3343 | 1.4541 | 2.0387 | 2.0446 | 1.0842 | 1.0831 | 2.5085 | 2.7382 | 2.7769 | 3.4605 | 1.5311 | 2.1349 | H8 | 3.3836 | 3.7047 | 4.1482 | 2.0579 | 2.9001 | 2.4172 | 1.0842 | 1.7433 | 2.7179 | 2.4993 | 3.1084 | 3.7022 | 2.1388 | 2.4295 | H9 | 2.7220 | 3.1557 | 3.6026 | 2.0611 | 2.3362 | 2.9101 | 1.0831 | 1.7433 | 2.7034 | 3.0151 | 2.5274 | 3.7178 | 2.1404 | 3.0253 | C10 | 2.4316 | 3.3072 | 2.5765 | 3.8497 | 4.1877 | 4.1490 | 2.5085 | 2.7179 | 2.7034 | 1.0833 | 1.0830 | 1.0842 | 1.5219 | 2.1292 | H11 | 3.3819 | 4.1605 | 3.5931 | 4.1236 | 4.6729 | 4.3641 | 2.7382 | 2.4993 | 3.0151 | 1.0833 | 1.7586 | 1.7490 | 2.1624 | 2.4736 | H12 | 2.6701 | 3.6279 | 2.8732 | 4.1412 | 4.3467 | 4.6561 | 2.7769 | 3.1084 | 2.5274 | 1.0830 | 1.7586 | 1.7528 | 2.1536 | 3.0363 | H13 | 2.7046 | 3.5715 | 2.4275 | 4.6865 | 4.9424 | 4.8565 | 3.4605 | 3.7022 | 3.7178 | 1.0842 | 1.7490 | 1.7528 | 2.1640 | 2.4680 | C14 | 1.4617 | 2.0437 | 2.0400 | 2.5443 | 2.8299 | 2.7459 | 1.5311 | 2.1388 | 2.1404 | 1.5219 | 2.1624 | 2.1536 | 2.1640 | 1.0925 | H15 | 2.1145 | 2.3610 | 2.4527 | 2.8115 | 3.2329 | 2.6123 | 2.1349 | 2.4295 | 3.0253 | 2.1292 | 2.4736 | 3.0363 | 2.4680 | 1.0925 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 110.530 | N1 | C14 | C10 | 109.153 | |
N1 | C14 | H15 | 110.928 | H2 | N1 | H3 | 105.619 | |
H2 | N1 | C14 | 111.012 | H3 | N1 | C14 | 110.618 | |
N4 | C7 | H8 | 107.444 | N4 | C7 | H9 | 107.752 | |
N4 | C7 | C14 | 116.906 | H5 | N4 | H6 | 107.574 | |
H5 | N4 | C7 | 111.204 | H6 | N4 | C7 | 111.586 | |
C7 | C14 | C10 | 110.502 | C7 | C14 | H15 | 107.758 | |
H8 | C7 | H9 | 107.093 | H8 | C7 | C14 | 108.528 | |
H9 | C7 | C14 | 108.714 | C10 | C14 | H15 | 107.932 | |
H11 | C10 | H12 | 108.546 | H11 | C10 | H13 | 107.586 | |
H11 | C10 | C14 | 111.082 | H12 | C10 | H13 | 107.954 | |
H12 | C10 | C14 | 110.397 | H13 | C10 | C14 | 111.157 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.435 | |||
2 | H | 0.124 | |||
3 | H | 0.136 | |||
4 | N | -0.415 | |||
5 | H | 0.136 | |||
6 | H | 0.128 | |||
7 | C | 0.074 | |||
8 | H | 0.035 | |||
9 | H | 0.043 | |||
10 | C | -0.209 | |||
11 | H | 0.050 | |||
12 | H | 0.064 | |||
13 | H | 0.047 | |||
14 | C | 0.211 | |||
15 | H | 0.010 |
x | y | z | Total | |
---|---|---|---|---|
0.961 | 0.981 | 1.677 | 2.167 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.281 | -0.184 | -0.070 |
y | -0.184 | 7.638 | -0.026 |
z | -0.070 | -0.026 | 6.858 |
<r2> | 143.317 |
---|---|
(<r2>)1/2 | 11.972 |