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 | -269.098092 |
Energy at 298.15K | -269.112860 |
HF Energy | -269.098092 |
Nuclear repulsion energy | 262.922038 |
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 | 3662 | 3489 | 7.58 | |||
2 | A | 3653 | 3480 | 2.53 | |||
3 | A | 3561 | 3392 | 4.02 | |||
4 | A | 3559 | 3390 | 0.27 | |||
5 | A | 3146 | 2997 | 41.46 | |||
6 | A | 3137 | 2989 | 37.88 | |||
7 | A | 3118 | 2970 | 15.83 | |||
8 | A | 3089 | 2942 | 45.42 | |||
9 | A | 3076 | 2930 | 14.49 | |||
10 | A | 3052 | 2907 | 36.64 | |||
11 | A | 2969 | 2828 | 129.22 | |||
12 | A | 2951 | 2811 | 62.85 | |||
13 | A | 1666 | 1587 | 55.52 | |||
14 | A | 1653 | 1575 | 58.88 | |||
15 | A | 1522 | 1450 | 7.23 | |||
16 | A | 1515 | 1443 | 10.40 | |||
17 | A | 1505 | 1433 | 7.16 | |||
18 | A | 1489 | 1418 | 2.30 | |||
19 | A | 1444 | 1376 | 0.82 | |||
20 | A | 1435 | 1367 | 10.95 | |||
21 | A | 1420 | 1352 | 6.09 | |||
22 | A | 1403 | 1336 | 16.77 | |||
23 | A | 1354 | 1290 | 1.65 | |||
24 | A | 1314 | 1252 | 1.23 | |||
25 | A | 1293 | 1232 | 3.08 | |||
26 | A | 1267 | 1207 | 1.94 | |||
27 | A | 1204 | 1147 | 4.09 | |||
28 | A | 1168 | 1113 | 6.69 | |||
29 | A | 1118 | 1065 | 5.42 | |||
30 | A | 1080 | 1029 | 6.65 | |||
31 | A | 1072 | 1022 | 1.78 | |||
32 | A | 1021 | 973 | 3.13 | |||
33 | A | 991 | 944 | 20.91 | |||
34 | A | 930 | 886 | 12.06 | |||
35 | A | 902 | 859 | 65.60 | |||
36 | A | 847 | 807 | 151.06 | |||
37 | A | 816 | 777 | 55.90 | |||
38 | A | 768 | 732 | 1.49 | |||
39 | A | 630 | 600 | 20.99 | |||
40 | A | 452 | 431 | 5.23 | |||
41 | A | 389 | 371 | 3.57 | |||
42 | A | 340 | 324 | 30.49 | |||
43 | A | 277 | 264 | 51.25 | |||
44 | A | 254 | 242 | 21.94 | |||
45 | A | 231 | 220 | 5.45 | |||
46 | A | 217 | 206 | 2.10 | |||
47 | A | 145 | 138 | 4.76 | |||
48 | A | 68 | 65 | 0.68 |
A | B | C |
---|---|---|
0.18746 | 0.07327 | 0.06322 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.990 | -0.624 | -0.635 |
H2 | 1.881 | 0.146 | -1.292 |
H3 | 2.981 | -0.827 | -0.557 |
C4 | -2.424 | -0.342 | -0.103 |
H5 | -3.057 | -1.171 | -0.434 |
H6 | -2.765 | -0.042 | 0.895 |
H7 | -2.613 | 0.490 | -0.790 |
N8 | 0.021 | 1.506 | -0.325 |
H9 | 0.509 | 2.256 | 0.156 |
H10 | -0.916 | 1.848 | -0.510 |
C11 | -0.952 | -0.758 | -0.089 |
H12 | -0.846 | -1.675 | 0.503 |
H13 | -0.612 | -1.001 | -1.099 |
C14 | 1.431 | -0.224 | 0.655 |
H15 | 2.024 | 0.563 | 1.156 |
H16 | 1.431 | -1.091 | 1.326 |
C17 | -0.009 | 0.292 | 0.510 |
H18 | -0.372 | 0.518 | 1.529 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | N8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | C17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0175 | 1.0143 | 4.4551 | 5.0809 | 5.0290 | 4.7384 | 2.9167 | 3.3335 | 3.8174 | 2.9949 | 3.2321 | 2.6699 | 1.4620 | 2.1491 | 2.0924 | 2.4794 | 3.4006 | H2 | 1.0175 | 1.6417 | 4.4931 | 5.1826 | 5.1386 | 4.5352 | 2.4987 | 2.9037 | 3.3667 | 3.2075 | 3.7386 | 2.7512 | 2.0322 | 2.4873 | 2.9302 | 2.6157 | 3.6291 | H3 | 1.0143 | 1.6417 | 5.4455 | 6.0491 | 5.9782 | 5.7514 | 3.7754 | 4.0150 | 4.7269 | 3.9606 | 4.0609 | 3.6377 | 2.0577 | 2.4044 | 2.4532 | 3.3660 | 4.1710 | C4 | 4.4551 | 4.4931 | 5.4455 | 1.0939 | 1.0966 | 1.0955 | 3.0729 | 3.9275 | 2.6902 | 1.5302 | 2.1522 | 2.1702 | 3.9312 | 4.7111 | 4.1792 | 2.5716 | 2.7599 | H5 | 5.0809 | 5.1826 | 6.0491 | 1.0939 | 1.7680 | 1.7554 | 4.0805 | 4.9813 | 3.7018 | 2.1735 | 2.4537 | 2.5398 | 4.7150 | 5.5998 | 4.8219 | 3.5109 | 3.7307 | H6 | 5.0290 | 5.1386 | 5.9782 | 1.0966 | 1.7680 | 1.7735 | 3.4124 | 4.0680 | 2.9937 | 2.1840 | 2.5497 | 3.0874 | 4.2072 | 4.8346 | 4.3467 | 2.8029 | 2.5386 | H7 | 4.7384 | 4.5352 | 5.7514 | 1.0955 | 1.7554 | 1.7735 | 2.8612 | 3.7103 | 2.1916 | 2.1929 | 3.0787 | 2.5143 | 4.3538 | 5.0299 | 4.8304 | 2.9177 | 3.2257 | N8 | 2.9167 | 2.4987 | 3.7754 | 3.0729 | 4.0805 | 3.4124 | 2.8612 | 1.0167 | 1.0148 | 2.4747 | 3.3989 | 2.6987 | 2.4372 | 2.6638 | 3.3846 | 1.4733 | 2.1372 | H9 | 3.3335 | 2.9037 | 4.0150 | 3.9275 | 4.9813 | 4.0680 | 3.7103 | 1.0167 | 1.6256 | 3.3583 | 4.1725 | 3.6665 | 2.6922 | 2.4822 | 3.6632 | 2.0616 | 2.3838 | H10 | 3.8174 | 3.3667 | 4.7269 | 2.6902 | 3.7018 | 2.9937 | 2.1916 | 1.0148 | 1.6256 | 2.6399 | 3.6662 | 2.9253 | 3.3407 | 3.6158 | 4.1854 | 2.0698 | 2.4947 | C11 | 2.9949 | 3.2075 | 3.9606 | 1.5302 | 2.1735 | 2.1840 | 2.1929 | 2.4747 | 3.3583 | 2.6399 | 1.0966 | 1.0932 | 2.5529 | 3.4858 | 2.7911 | 1.5333 | 2.1404 | H12 | 3.2321 | 3.7386 | 4.0609 | 2.1522 | 2.4537 | 2.5497 | 3.0787 | 3.3989 | 4.1725 | 3.6662 | 1.0966 | 1.7541 | 2.7050 | 3.6979 | 2.4911 | 2.1380 | 2.4666 | H13 | 2.6699 | 2.7512 | 3.6377 | 2.1702 | 2.5398 | 3.0874 | 2.5143 | 2.6987 | 3.6665 | 2.9253 | 1.0932 | 1.7541 | 2.8032 | 3.8057 | 3.1726 | 2.1513 | 3.0450 | C14 | 1.4620 | 2.0322 | 2.0577 | 3.9312 | 4.7150 | 4.2072 | 4.3538 | 2.4372 | 2.6922 | 3.3407 | 2.5529 | 2.7050 | 2.8032 | 1.1051 | 1.0964 | 1.5367 | 2.1362 | H15 | 2.1491 | 2.4873 | 2.4044 | 4.7111 | 5.5998 | 4.8346 | 5.0299 | 2.6638 | 2.4822 | 3.6158 | 3.4858 | 3.6979 | 3.8057 | 1.1051 | 1.7651 | 2.1504 | 2.4251 | H16 | 2.0924 | 2.9302 | 2.4532 | 4.1792 | 4.8219 | 4.3467 | 4.8304 | 3.3846 | 3.6632 | 4.1854 | 2.7911 | 2.4911 | 3.1726 | 1.0964 | 1.7651 | 2.1568 | 2.4243 | C17 | 2.4794 | 2.6157 | 3.3660 | 2.5716 | 3.5109 | 2.8029 | 2.9177 | 1.4733 | 2.0616 | 2.0698 | 1.5333 | 2.1380 | 2.1513 | 1.5367 | 2.1504 | 2.1568 | 1.1045 | H18 | 3.4006 | 3.6291 | 4.1710 | 2.7599 | 3.7307 | 2.5386 | 3.2257 | 2.1372 | 2.3838 | 2.4947 | 2.1404 | 2.4666 | 3.0450 | 2.1362 | 2.4251 | 2.4243 | 1.1045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | H15 | 112.941 | N1 | C14 | H16 | 108.899 | |
N1 | C14 | C17 | 111.524 | H2 | N1 | H3 | 107.795 | |
H2 | N1 | C14 | 108.761 | H3 | N1 | C14 | 111.101 | |
C4 | C11 | H12 | 108.918 | C4 | C11 | H13 | 110.534 | |
C4 | C11 | C17 | 114.163 | H5 | C4 | H6 | 107.632 | |
H5 | C4 | H7 | 106.593 | H5 | C4 | C11 | 110.745 | |
H6 | C4 | H7 | 108.005 | H6 | C4 | C11 | 111.424 | |
H7 | C4 | C11 | 112.205 | N8 | C17 | C11 | 110.776 | |
N8 | C17 | C14 | 108.118 | N8 | C17 | H18 | 111.210 | |
H9 | N8 | H10 | 106.298 | H9 | N8 | C17 | 110.431 | |
H10 | N8 | C17 | 111.248 | C11 | C17 | C14 | 112.520 | |
C11 | C17 | H18 | 107.360 | H12 | C11 | H13 | 106.459 | |
H12 | C11 | C17 | 107.616 | H13 | C11 | C17 | 108.831 | |
C14 | C17 | H18 | 106.817 | H15 | C14 | H16 | 106.593 | |
H15 | C14 | C17 | 107.855 | H16 | C14 | C17 | 108.845 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.663 | |||
2 | H | 0.317 | |||
3 | H | 0.292 | |||
4 | C | -0.574 | |||
5 | H | 0.164 | |||
6 | H | 0.153 | |||
7 | H | 0.141 | |||
8 | N | -0.686 | |||
9 | H | 0.290 | |||
10 | H | 0.287 | |||
11 | C | -0.216 | |||
12 | H | 0.147 | |||
13 | H | 0.187 | |||
14 | C | -0.325 | |||
15 | H | 0.114 | |||
16 | H | 0.143 | |||
17 | C | 0.108 | |||
18 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
0.020 | 1.330 | 1.379 | 1.916 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.575 | 0.060 | 0.043 |
y | 0.060 | 9.370 | 0.068 |
z | 0.043 | 0.068 | 9.087 |
<r2> | 206.430 |
---|---|
(<r2>)1/2 | 14.368 |