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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -288.767287 |
Energy at 298.15K | -288.784716 |
HF Energy | -288.767287 |
Nuclear repulsion energy | 336.001943 |
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 | 3280 | 2960 | 51.39 | |||
2 | A | 3261 | 2943 | 3.54 | |||
3 | A | 3256 | 2938 | 4.27 | |||
4 | A | 3203 | 2891 | 4.02 | |||
5 | A | 3133 | 2828 | 169.55 | |||
6 | A | 1689 | 1525 | 7.83 | |||
7 | A | 1667 | 1504 | 0.09 | |||
8 | A | 1663 | 1501 | 2.12 | |||
9 | A | 1572 | 1419 | 6.18 | |||
10 | A | 1553 | 1402 | 12.22 | |||
11 | A | 1452 | 1311 | 2.04 | |||
12 | A | 1278 | 1154 | 10.97 | |||
13 | A | 1200 | 1083 | 5.92 | |||
14 | A | 1050 | 948 | 0.23 | |||
15 | A | 887 | 801 | 1.08 | |||
16 | A | 770 | 695 | 11.48 | |||
17 | A | 451 | 407 | 7.38 | |||
18 | A | 311 | 281 | 1.90 | |||
19 | A | 192 | 174 | 1.57 | |||
20 | A | 77 | 70 | 0.00 | |||
21 | E | 3285 | 2965 | 59.91 | |||
21 | E | 3285 | 2965 | 59.91 | |||
22 | E | 3268 | 2949 | 36.54 | |||
22 | E | 3268 | 2949 | 36.54 | |||
23 | E | 3246 | 2929 | 20.27 | |||
23 | E | 3246 | 2929 | 20.27 | |||
24 | E | 3203 | 2891 | 33.96 | |||
24 | E | 3203 | 2891 | 33.96 | |||
25 | E | 3126 | 2821 | 9.24 | |||
25 | E | 3126 | 2821 | 9.24 | |||
26 | E | 1684 | 1520 | 5.51 | |||
26 | E | 1684 | 1520 | 5.51 | |||
27 | E | 1676 | 1513 | 0.07 | |||
27 | E | 1676 | 1513 | 0.07 | |||
28 | E | 1662 | 1500 | 4.27 | |||
28 | E | 1662 | 1500 | 4.27 | |||
29 | E | 1568 | 1416 | 7.25 | |||
29 | E | 1568 | 1416 | 7.25 | |||
30 | E | 1536 | 1386 | 13.31 | |||
30 | E | 1536 | 1386 | 13.31 | |||
31 | E | 1464 | 1321 | 22.19 | |||
31 | E | 1464 | 1321 | 22.19 | |||
32 | E | 1355 | 1223 | 22.08 | |||
32 | E | 1355 | 1223 | 22.08 | |||
33 | E | 1210 | 1092 | 7.38 | |||
33 | E | 1210 | 1092 | 7.38 | |||
34 | E | 1152 | 1040 | 35.29 | |||
34 | E | 1152 | 1040 | 35.29 | |||
35 | E | 981 | 885 | 0.11 | |||
35 | E | 981 | 885 | 0.11 | |||
36 | E | 882 | 796 | 5.30 | |||
36 | E | 882 | 796 | 5.30 | |||
37 | E | 496 | 448 | 3.24 | |||
37 | E | 496 | 448 | 3.24 | |||
38 | E | 329 | 297 | 0.91 | |||
38 | E | 329 | 297 | 0.91 | |||
39 | E | 227 | 205 | 0.02 | |||
39 | E | 227 | 205 | 0.02 | |||
40 | E | 79 | 72 | 0.29 | |||
40 | E | 79 | 72 | 0.29 |
A | B | C |
---|---|---|
0.07662 | 0.07662 | 0.04489 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.109 |
C2 | -0.326 | 1.387 | 0.485 |
C3 | -1.038 | -0.976 | 0.485 |
C4 | 1.365 | -0.411 | 0.485 |
C5 | 0.302 | 2.396 | -0.488 |
C6 | -2.226 | -0.936 | -0.488 |
C7 | 1.924 | -1.460 | -0.488 |
H8 | -1.401 | 1.502 | 0.447 |
H9 | -0.018 | 1.605 | 1.509 |
H10 | -0.600 | -1.964 | 0.447 |
H11 | -1.381 | -0.818 | 1.509 |
H12 | 2.001 | 0.462 | 0.447 |
H13 | 1.399 | -0.787 | 1.509 |
H14 | 1.384 | 2.353 | -0.463 |
H15 | -0.024 | 2.168 | -1.494 |
H16 | 0.000 | 3.407 | -0.236 |
H17 | -2.730 | 0.022 | -0.463 |
H18 | -1.866 | -1.105 | -1.494 |
H19 | -2.951 | -1.704 | -0.236 |
H20 | 1.346 | -2.375 | -0.463 |
H21 | 1.890 | -1.063 | -1.494 |
H22 | 2.951 | -1.704 | -0.236 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4741 | 1.4741 | 1.4741 | 2.4877 | 2.4877 | 2.4877 | 2.0814 | 2.1302 | 2.0814 | 2.1302 | 2.0814 | 2.1302 | 2.7893 | 2.6966 | 3.4245 | 2.7893 | 2.6966 | 3.4245 | 2.7893 | 2.6966 | 3.4245 | C2 | 1.4741 | 2.4685 | 2.4685 | 1.5361 | 3.1554 | 3.7573 | 1.0814 | 1.0912 | 3.3628 | 2.6504 | 2.5047 | 2.9586 | 2.1810 | 2.1494 | 2.1693 | 2.9224 | 3.5355 | 4.1184 | 4.2252 | 3.8517 | 4.5620 | C3 | 1.4741 | 2.4685 | 2.4685 | 3.7573 | 1.5361 | 3.1554 | 2.5047 | 2.9586 | 1.0814 | 1.0912 | 3.3628 | 2.6504 | 4.2252 | 3.8517 | 4.5620 | 2.1810 | 2.1494 | 2.1693 | 2.9224 | 3.5355 | 4.1184 | C4 | 1.4741 | 2.4685 | 2.4685 | 3.1554 | 3.7573 | 1.5361 | 3.3628 | 2.6504 | 2.5047 | 2.9586 | 1.0814 | 1.0912 | 2.9224 | 3.5355 | 4.1184 | 4.2252 | 3.8517 | 4.5620 | 2.1810 | 2.1494 | 2.1693 | C5 | 2.4877 | 1.5361 | 3.7573 | 3.1554 | 4.1832 | 4.1832 | 2.1388 | 2.1715 | 4.5498 | 4.1415 | 2.7386 | 3.9146 | 1.0831 | 1.0823 | 1.0849 | 3.8513 | 4.2393 | 5.2396 | 4.8844 | 3.9373 | 4.8874 | C6 | 2.4877 | 3.1554 | 1.5361 | 3.7573 | 4.1832 | 4.1832 | 2.7386 | 3.9146 | 2.1388 | 2.1715 | 4.5498 | 4.1415 | 4.8844 | 3.9373 | 4.8874 | 1.0831 | 1.0823 | 1.0849 | 3.8513 | 4.2393 | 5.2396 | C7 | 2.4877 | 3.7573 | 3.1554 | 1.5361 | 4.1832 | 4.1832 | 4.5498 | 4.1415 | 2.7386 | 3.9146 | 2.1388 | 2.1715 | 3.8513 | 4.2393 | 5.2396 | 4.8844 | 3.9373 | 4.8874 | 1.0831 | 1.0823 | 1.0849 | H8 | 2.0814 | 1.0814 | 2.5047 | 3.3628 | 2.1388 | 2.7386 | 4.5498 | 1.7467 | 3.5572 | 2.5514 | 3.5572 | 3.7691 | 3.0510 | 2.4717 | 2.4616 | 2.1872 | 3.2834 | 3.6252 | 4.8378 | 4.6020 | 5.4477 | H9 | 2.1302 | 1.0912 | 2.9586 | 2.6504 | 2.1715 | 3.9146 | 4.1415 | 1.7467 | 3.7691 | 2.7804 | 2.5513 | 2.7804 | 2.5322 | 3.0557 | 2.5082 | 3.7080 | 4.4474 | 4.7532 | 4.6466 | 4.4475 | 4.7754 | H10 | 2.0814 | 3.3628 | 1.0814 | 2.5047 | 4.5498 | 2.1388 | 2.7386 | 3.5572 | 3.7691 | 1.7467 | 3.5572 | 2.5514 | 4.8378 | 4.6020 | 5.4477 | 3.0510 | 2.4717 | 2.4616 | 2.1872 | 3.2834 | 3.6252 | H11 | 2.1302 | 2.6504 | 1.0912 | 2.9586 | 4.1415 | 2.1715 | 3.9146 | 2.5514 | 2.7804 | 1.7467 | 3.7691 | 2.7804 | 4.6466 | 4.4475 | 4.7754 | 2.5322 | 3.0557 | 2.5082 | 3.7080 | 4.4474 | 4.7532 | H12 | 2.0814 | 2.5047 | 3.3628 | 1.0814 | 2.7386 | 4.5498 | 2.1388 | 3.5572 | 2.5513 | 3.5572 | 3.7691 | 1.7467 | 2.1872 | 3.2834 | 3.6252 | 4.8378 | 4.6020 | 5.4477 | 3.0510 | 2.4717 | 2.4616 | H13 | 2.1302 | 2.9586 | 2.6504 | 1.0912 | 3.9146 | 4.1415 | 2.1715 | 3.7691 | 2.7804 | 2.5514 | 2.7804 | 1.7467 | 3.7080 | 4.4474 | 4.7532 | 4.6466 | 4.4475 | 4.7754 | 2.5322 | 3.0557 | 2.5082 | H14 | 2.7893 | 2.1810 | 4.2252 | 2.9224 | 1.0831 | 4.8844 | 3.8513 | 3.0510 | 2.5322 | 4.8378 | 4.6466 | 2.1872 | 3.7080 | 1.7555 | 1.7543 | 4.7288 | 4.8566 | 5.9414 | 4.7288 | 3.6047 | 4.3549 | H15 | 2.6966 | 2.1494 | 3.8517 | 3.5355 | 1.0823 | 3.9373 | 4.2393 | 2.4717 | 3.0557 | 4.6020 | 4.4475 | 3.2834 | 4.4474 | 1.7555 | 1.7663 | 3.6047 | 3.7559 | 5.0142 | 4.8566 | 3.7559 | 5.0424 | H16 | 3.4245 | 2.1693 | 4.5620 | 4.1184 | 1.0849 | 4.8874 | 5.2396 | 2.4616 | 2.5082 | 5.4477 | 4.7754 | 3.6252 | 4.7532 | 1.7543 | 1.7663 | 4.3549 | 5.0424 | 5.9015 | 5.9414 | 5.0142 | 5.9015 | H17 | 2.7893 | 2.9224 | 2.1810 | 4.2252 | 3.8513 | 1.0831 | 4.8844 | 2.1872 | 3.7080 | 3.0510 | 2.5322 | 4.8378 | 4.6466 | 4.7288 | 3.6047 | 4.3549 | 1.7555 | 1.7543 | 4.7288 | 4.8566 | 5.9414 | H18 | 2.6966 | 3.5355 | 2.1494 | 3.8517 | 4.2393 | 1.0823 | 3.9373 | 3.2834 | 4.4474 | 2.4717 | 3.0557 | 4.6020 | 4.4475 | 4.8566 | 3.7559 | 5.0424 | 1.7555 | 1.7663 | 3.6047 | 3.7559 | 5.0142 | H19 | 3.4245 | 4.1184 | 2.1693 | 4.5620 | 5.2396 | 1.0849 | 4.8874 | 3.6252 | 4.7532 | 2.4616 | 2.5082 | 5.4477 | 4.7754 | 5.9414 | 5.0142 | 5.9015 | 1.7543 | 1.7663 | 4.3549 | 5.0424 | 5.9015 | H20 | 2.7893 | 4.2252 | 2.9224 | 2.1810 | 4.8844 | 3.8513 | 1.0831 | 4.8378 | 4.6466 | 2.1872 | 3.7080 | 3.0510 | 2.5322 | 4.7288 | 4.8566 | 5.9414 | 4.7288 | 3.6047 | 4.3549 | 1.7555 | 1.7543 | H21 | 2.6966 | 3.8517 | 3.5355 | 2.1494 | 3.9373 | 4.2393 | 1.0823 | 4.6020 | 4.4475 | 3.2834 | 4.4474 | 2.4717 | 3.0557 | 3.6047 | 3.7559 | 5.0142 | 4.8566 | 3.7559 | 5.0424 | 1.7555 | 1.7663 | H22 | 3.4245 | 4.5620 | 4.1184 | 2.1693 | 4.8874 | 5.2396 | 1.0849 | 5.4477 | 4.7754 | 3.6252 | 4.7532 | 2.4616 | 2.5082 | 4.3549 | 5.0424 | 5.9015 | 5.9414 | 5.0142 | 5.9015 | 1.7543 | 1.7663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C5 | 111.454 | N1 | C2 | H8 | 108.094 | |
N1 | C2 | H9 | 111.408 | N1 | C3 | C6 | 111.454 | |
N1 | C3 | H10 | 108.094 | N1 | C3 | H11 | 111.408 | |
N1 | C4 | C7 | 111.454 | N1 | C4 | H12 | 108.094 | |
N1 | C4 | H13 | 111.408 | C2 | N1 | C3 | 113.711 | |
C2 | N1 | C4 | 113.711 | C2 | C5 | H14 | 111.585 | |
C2 | C5 | H15 | 109.116 | C2 | C5 | H16 | 110.537 | |
C3 | N1 | C4 | 113.710 | C3 | C6 | H17 | 111.585 | |
C3 | C6 | H18 | 109.116 | C3 | C6 | H19 | 110.537 | |
C4 | C7 | H20 | 111.585 | C4 | C7 | H21 | 109.116 | |
C4 | C7 | H22 | 110.537 | C5 | C2 | H8 | 108.348 | |
C5 | C2 | H9 | 110.337 | C6 | C3 | H10 | 108.348 | |
C6 | C3 | H11 | 110.337 | C7 | C4 | H12 | 108.348 | |
C7 | C4 | H13 | 110.337 | H8 | C2 | H9 | 107.024 | |
H10 | C3 | H11 | 107.024 | H12 | C4 | H13 | 107.024 | |
H14 | C5 | H15 | 108.329 | H14 | C5 | H16 | 108.038 | |
H15 | C5 | H16 | 109.179 | H17 | C6 | H18 | 108.329 | |
H17 | C6 | H19 | 108.038 | H18 | C6 | H19 | 109.179 | |
H20 | C7 | H21 | 108.329 | H20 | C7 | H22 | 108.038 | |
H21 | C7 | H22 | 109.179 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.679 | |||
2 | C | -0.184 | |||
3 | C | -0.184 | |||
4 | C | -0.184 | |||
5 | C | -0.582 | |||
6 | C | -0.582 | |||
7 | C | -0.582 | |||
8 | H | 0.213 | |||
9 | H | 0.178 | |||
10 | H | 0.213 | |||
11 | H | 0.178 | |||
12 | H | 0.213 | |||
13 | H | 0.178 | |||
14 | H | 0.198 | |||
15 | H | 0.215 | |||
16 | H | 0.188 | |||
17 | H | 0.198 | |||
18 | H | 0.215 | |||
19 | H | 0.188 | |||
20 | H | 0.198 | |||
21 | H | 0.215 | |||
22 | H | 0.188 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.800 | 0.800 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.250 | 0.000 | 0.000 |
y | 0.000 | 10.250 | 0.000 |
z | 0.000 | 0.000 | 8.645 |
<r2> | 286.427 |
---|---|
(<r2>)1/2 | 16.924 |