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 | -269.142915 |
Energy at 298.15K | -269.157632 |
Nuclear repulsion energy | 267.813998 |
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 | 3474 | 3336 | 0.87 | |||
2 | A | 3433 | 3297 | 3.94 | |||
3 | A | 3134 | 3010 | 44.44 | |||
4 | A | 3105 | 2982 | 57.36 | |||
5 | A | 3044 | 2923 | 0.63 | |||
6 | A | 3017 | 2897 | 47.91 | |||
7 | A | 1700 | 1633 | 17.23 | |||
8 | A | 1695 | 1628 | 27.39 | |||
9 | A | 1538 | 1477 | 8.12 | |||
10 | A | 1532 | 1471 | 4.74 | |||
11 | A | 1503 | 1444 | 0.57 | |||
12 | A | 1443 | 1386 | 8.89 | |||
13 | A | 1392 | 1336 | 9.56 | |||
14 | A | 1270 | 1219 | 8.50 | |||
15 | A | 1231 | 1182 | 27.08 | |||
16 | A | 1112 | 1067 | 8.74 | |||
17 | A | 1029 | 988 | 2.21 | |||
18 | A | 934 | 897 | 182.88 | |||
19 | A | 905 | 869 | 93.57 | |||
20 | A | 877 | 842 | 151.09 | |||
21 | A | 731 | 702 | 10.18 | |||
22 | A | 512 | 491 | 12.20 | |||
23 | A | 423 | 407 | 10.01 | |||
24 | A | 360 | 346 | 0.14 | |||
25 | A | 263 | 253 | 1.75 | |||
26 | A | 255 | 245 | 4.12 | |||
27 | A | 3561 | 3420 | 0.23 | |||
28 | A | 3519 | 3379 | 2.33 | |||
29 | A | 3129 | 3004 | 0.80 | |||
30 | A | 3102 | 2979 | 15.31 | |||
31 | A | 3057 | 2936 | 47.20 | |||
32 | A | 3038 | 2917 | 39.70 | |||
33 | A | 1522 | 1461 | 0.45 | |||
34 | A | 1513 | 1453 | 0.16 | |||
35 | A | 1430 | 1373 | 5.85 | |||
36 | A | 1416 | 1360 | 4.12 | |||
37 | A | 1362 | 1308 | 0.44 | |||
38 | A | 1199 | 1151 | 0.38 | |||
39 | A | 1067 | 1025 | 1.27 | |||
40 | A | 1013 | 972 | 0.94 | |||
41 | A | 951 | 914 | 0.16 | |||
42 | A | 863 | 829 | 0.14 | |||
43 | A | 455 | 437 | 1.29 | |||
44 | A | 354 | 340 | 25.91 | |||
45 | A | 319 | 306 | 0.03 | |||
46 | A | 294 | 282 | 74.42 | |||
47 | A | 220 | 211 | 0.21 | |||
48 | A | 123 | 118 | 1.33 |
A | B | C |
---|---|---|
0.14627 | 0.08460 | 0.08388 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.438 | 0.000 |
H2 | 1.479 | -0.878 | 0.879 |
H3 | 1.479 | -0.878 | -0.879 |
N4 | 0.111 | -2.171 | 0.000 |
H5 | -0.492 | -2.246 | 0.816 |
H6 | -0.492 | -2.246 | -0.816 |
N7 | 0.904 | 1.606 | 0.000 |
H8 | 1.520 | 1.557 | -0.814 |
H9 | 1.520 | 1.557 | 0.814 |
C10 | 0.818 | -0.890 | 0.000 |
C11 | -0.873 | 0.535 | -1.260 |
C12 | -0.873 | 0.535 | 1.260 |
H13 | -0.257 | 0.489 | -2.168 |
H14 | -0.257 | 0.489 | 2.168 |
H15 | -1.601 | -0.283 | 1.306 |
H16 | -1.601 | -0.283 | -1.306 |
H17 | -1.419 | 1.483 | -1.271 |
H18 | -1.419 | 1.483 | 1.271 |
C1 | H2 | H3 | N4 | H5 | H6 | N7 | H8 | H9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1659 | 2.1659 | 2.6108 | 2.8480 | 2.8480 | 1.4770 | 2.0551 | 2.0551 | 1.5593 | 1.5356 | 1.5356 | 2.1839 | 2.1839 | 2.1879 | 2.1879 | 2.1733 | 2.1733 | H2 | 2.1659 | 1.7589 | 2.0768 | 2.3999 | 2.9379 | 2.6966 | 2.9659 | 2.4360 | 1.0999 | 3.4788 | 2.7697 | 3.7642 | 2.5578 | 3.1651 | 3.8226 | 4.3126 | 3.7587 | H3 | 2.1659 | 1.7589 | 2.0768 | 2.9379 | 2.3999 | 2.6966 | 2.4360 | 2.9659 | 1.0999 | 2.7697 | 3.4788 | 2.5578 | 3.7642 | 3.8226 | 3.1651 | 3.7587 | 4.3126 | N4 | 2.6108 | 2.0768 | 2.0768 | 1.0182 | 1.0182 | 3.8585 | 4.0667 | 4.0667 | 1.4630 | 3.1428 | 3.1428 | 3.4509 | 3.4509 | 2.8637 | 2.8637 | 4.1605 | 4.1605 | H5 | 2.8480 | 2.3999 | 2.9379 | 1.0182 | 1.6329 | 4.1774 | 4.6006 | 4.3021 | 2.0551 | 3.4914 | 2.8419 | 4.0547 | 3.0595 | 2.3069 | 3.0963 | 4.3730 | 3.8695 | H6 | 2.8480 | 2.9379 | 2.3999 | 1.0182 | 1.6329 | 4.1774 | 4.3021 | 4.6006 | 2.0551 | 2.8419 | 3.4914 | 3.0595 | 4.0547 | 3.0963 | 2.3069 | 3.8695 | 4.3730 | N7 | 1.4770 | 2.6966 | 2.6966 | 3.8585 | 4.1774 | 4.1774 | 1.0214 | 1.0214 | 2.4967 | 2.4270 | 2.4270 | 2.7014 | 2.7014 | 3.3980 | 3.3980 | 2.6514 | 2.6514 | H8 | 2.0551 | 2.9659 | 2.4360 | 4.0667 | 4.6006 | 4.3021 | 1.0214 | 1.6275 | 2.6719 | 2.6393 | 3.3265 | 2.4765 | 3.6318 | 4.1968 | 3.6554 | 2.9754 | 3.6041 | H9 | 2.0551 | 2.4360 | 2.9659 | 4.0667 | 4.3021 | 4.6006 | 1.0214 | 1.6275 | 2.6719 | 3.3265 | 2.6393 | 3.6318 | 2.4765 | 3.6554 | 4.1968 | 3.6041 | 2.9754 | C10 | 1.5593 | 1.0999 | 1.0999 | 1.4630 | 2.0551 | 2.0551 | 2.4967 | 2.6719 | 2.6719 | 2.5449 | 2.5449 | 2.7852 | 2.7852 | 2.8150 | 2.8150 | 3.5004 | 3.5004 | C11 | 1.5356 | 3.4788 | 2.7697 | 3.1428 | 3.4914 | 2.8419 | 2.4270 | 2.6393 | 3.3265 | 2.5449 | 2.5191 | 1.0983 | 3.4827 | 2.7895 | 1.0959 | 1.0943 | 2.7569 | C12 | 1.5356 | 2.7697 | 3.4788 | 3.1428 | 2.8419 | 3.4914 | 2.4270 | 3.3265 | 2.6393 | 2.5449 | 2.5191 | 3.4827 | 1.0983 | 1.0959 | 2.7895 | 2.7569 | 1.0943 | H13 | 2.1839 | 3.7642 | 2.5578 | 3.4509 | 4.0547 | 3.0595 | 2.7014 | 2.4765 | 3.6318 | 2.7852 | 1.0983 | 3.4827 | 4.3361 | 3.8037 | 1.7727 | 1.7732 | 3.7637 | H14 | 2.1839 | 2.5578 | 3.7642 | 3.4509 | 3.0595 | 4.0547 | 2.7014 | 3.6318 | 2.4765 | 2.7852 | 3.4827 | 1.0983 | 4.3361 | 1.7727 | 3.8037 | 3.7637 | 1.7732 | H15 | 2.1879 | 3.1651 | 3.8226 | 2.8637 | 2.3069 | 3.0963 | 3.3980 | 4.1968 | 3.6554 | 2.8150 | 2.7895 | 1.0959 | 3.8037 | 1.7727 | 2.6120 | 3.1292 | 1.7757 | H16 | 2.1879 | 3.8226 | 3.1651 | 2.8637 | 3.0963 | 2.3069 | 3.3980 | 3.6554 | 4.1968 | 2.8150 | 1.0959 | 2.7895 | 1.7727 | 3.8037 | 2.6120 | 1.7757 | 3.1292 | H17 | 2.1733 | 4.3126 | 3.7587 | 4.1605 | 4.3730 | 3.8695 | 2.6514 | 2.9754 | 3.6041 | 3.5004 | 1.0943 | 2.7569 | 1.7732 | 3.7637 | 3.1292 | 1.7757 | 2.5417 | H18 | 2.1733 | 3.7587 | 4.3126 | 4.1605 | 3.8695 | 4.3730 | 2.6514 | 3.6041 | 2.9754 | 3.5004 | 2.7569 | 1.0943 | 3.7637 | 1.7732 | 1.7757 | 3.1292 | 2.5417 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N7 | H8 | 109.332 | C1 | N7 | H9 | 109.332 | |
C1 | C10 | H2 | 107.824 | C1 | C10 | H3 | 107.824 | |
C1 | C10 | N4 | 119.465 | C1 | C11 | H13 | 110.936 | |
C1 | C11 | H16 | 111.396 | C1 | C11 | H17 | 110.331 | |
C1 | C12 | H14 | 110.936 | C1 | C12 | H15 | 111.396 | |
C1 | C12 | H18 | 110.331 | H2 | C10 | H3 | 106.186 | |
H2 | C10 | N4 | 107.413 | H3 | C10 | N4 | 107.413 | |
H5 | N4 | H6 | 106.614 | H5 | N4 | C10 | 110.559 | |
H6 | N4 | C10 | 110.559 | N7 | C1 | C10 | 110.599 | |
N7 | C1 | C11 | 107.325 | N7 | C1 | C12 | 107.325 | |
H8 | N7 | H9 | 105.633 | C10 | C1 | C11 | 110.631 | |
C10 | C1 | C12 | 110.631 | C11 | C1 | C12 | 110.223 | |
H13 | C11 | H16 | 107.780 | H13 | C11 | H17 | 107.944 | |
H14 | C12 | H15 | 107.780 | H14 | C12 | H18 | 107.944 | |
H15 | C12 | H18 | 108.331 | H16 | C11 | H17 | 108.331 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.179 | 0.480 | 0.470 | |
2 | H | 0.127 | -0.047 | -0.008 | |
3 | H | 0.127 | -0.047 | -0.008 | |
4 | N | -0.710 | -0.945 | -0.915 | |
5 | H | 0.298 | 0.343 | 0.345 | |
6 | H | 0.298 | 0.343 | 0.345 | |
7 | N | -0.708 | -0.938 | -0.915 | |
8 | H | 0.289 | 0.312 | 0.312 | |
9 | H | 0.289 | 0.312 | 0.312 | |
10 | C | -0.147 | 0.350 | 0.221 | |
11 | C | -0.442 | -0.190 | -0.266 | |
12 | C | -0.442 | -0.190 | -0.266 | |
13 | H | 0.132 | 0.044 | 0.074 | |
14 | H | 0.132 | 0.044 | 0.074 | |
15 | H | 0.129 | 0.003 | 0.031 | |
16 | H | 0.129 | 0.003 | 0.031 | |
17 | H | 0.160 | 0.060 | 0.082 | |
18 | H | 0.160 | 0.060 | 0.082 |
x | y | z | Total | |
---|---|---|---|---|
-0.290 | -0.063 | 0.000 | 0.297 | |
CHELPG | -0.309 | -0.111 | 0.000 | 0.329 |
AIM | ||||
ESP | -0.333 | -0.116 | 0.000 | 0.353 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.292 | 0.421 | 0.000 |
y | 0.421 | 8.521 | 0.000 |
z | 0.000 | 0.000 | 8.553 |
<r2> | 184.381 |
---|---|
(<r2>)1/2 | 13.579 |