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 | -213.751467 |
Energy at 298.15K | -213.764039 |
HF Energy | -213.751467 |
Nuclear repulsion energy | 199.112797 |
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' | 3398 | 3349 | 4.84 | |||
2 | A' | 3067 | 3023 | 58.56 | |||
3 | A' | 3045 | 3001 | 84.61 | |||
4 | A' | 3031 | 2987 | 12.35 | |||
5 | A' | 2979 | 2936 | 3.84 | |||
6 | A' | 2960 | 2917 | 34.58 | |||
7 | A' | 1631 | 1607 | 29.60 | |||
8 | A' | 1490 | 1468 | 8.21 | |||
9 | A' | 1472 | 1451 | 2.98 | |||
10 | A' | 1455 | 1434 | 0.09 | |||
11 | A' | 1398 | 1378 | 4.36 | |||
12 | A' | 1365 | 1345 | 10.67 | |||
13 | A' | 1243 | 1225 | 18.48 | |||
14 | A' | 1207 | 1190 | 31.14 | |||
15 | A' | 1035 | 1020 | 7.95 | |||
16 | A' | 928 | 914 | 8.10 | |||
17 | A' | 888 | 875 | 1.38 | |||
18 | A' | 849 | 837 | 131.55 | |||
19 | A' | 727 | 717 | 2.09 | |||
20 | A' | 443 | 437 | 8.53 | |||
21 | A' | 412 | 406 | 0.11 | |||
22 | A' | 332 | 327 | 1.23 | |||
23 | A' | 257 | 253 | 0.00 | |||
24 | A" | 3484 | 3434 | 1.47 | |||
25 | A" | 3062 | 3018 | 0.61 | |||
26 | A" | 3041 | 2997 | 43.41 | |||
27 | A" | 3034 | 2991 | 15.71 | |||
28 | A" | 2972 | 2929 | 53.94 | |||
29 | A" | 1481 | 1460 | 5.48 | |||
30 | A" | 1461 | 1440 | 0.00 | |||
31 | A" | 1451 | 1430 | 0.00 | |||
32 | A" | 1372 | 1352 | 11.51 | |||
33 | A" | 1326 | 1307 | 2.75 | |||
34 | A" | 1107 | 1091 | 2.17 | |||
35 | A" | 994 | 980 | 1.42 | |||
36 | A" | 943 | 929 | 0.01 | |||
37 | A" | 910 | 897 | 0.05 | |||
38 | A" | 447 | 440 | 7.25 | |||
39 | A" | 341 | 336 | 5.71 | |||
40 | A" | 280 | 276 | 16.95 | |||
41 | A" | 271 | 267 | 14.84 | |||
42 | A" | 201 | 198 | 3.14 |
A | B | C |
---|---|---|
0.15245 | 0.15145 | 0.14883 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.013 | 0.012 | 0.000 |
N2 | -0.547 | 1.394 | 0.000 |
C3 | 1.530 | -0.022 | 0.000 |
C4 | -0.547 | -0.687 | 1.258 |
C5 | -0.547 | -0.687 | -1.258 |
H6 | -0.194 | 1.893 | -0.815 |
H7 | -0.194 | 1.893 | 0.815 |
H8 | 1.912 | -1.051 | 0.000 |
H9 | 1.925 | 0.487 | -0.888 |
H10 | 1.925 | 0.487 | 0.888 |
H11 | -0.189 | -0.182 | 2.165 |
H12 | -0.189 | -0.182 | -2.165 |
H13 | -1.642 | -0.670 | 1.267 |
H14 | -0.209 | -1.729 | 1.298 |
H15 | -1.642 | -0.670 | -1.267 |
H16 | -0.209 | -1.729 | -1.298 |
C1 | N2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4812 | 1.5433 | 1.5352 | 1.5352 | 2.0582 | 2.0582 | 2.1993 | 2.1847 | 2.1847 | 2.1804 | 2.1804 | 2.1733 | 2.1804 | 2.1733 | 2.1804 | N2 | 1.4812 | 2.5132 | 2.4315 | 2.4315 | 1.0193 | 1.0193 | 3.4674 | 2.7790 | 2.7790 | 2.7013 | 2.7013 | 2.6572 | 3.3983 | 2.6572 | 3.3983 | C3 | 1.5433 | 2.5132 | 2.5178 | 2.5178 | 2.7022 | 2.7022 | 1.0977 | 1.0975 | 1.0975 | 2.7685 | 2.7685 | 3.4763 | 2.7608 | 3.4763 | 2.7608 | C4 | 1.5352 | 2.4315 | 2.5178 | 2.5162 | 3.3289 | 2.6419 | 2.7865 | 3.4785 | 2.7622 | 1.0979 | 3.4783 | 1.0948 | 1.0958 | 2.7526 | 2.7812 | C5 | 1.5352 | 2.4315 | 2.5178 | 2.5162 | 2.6419 | 3.3289 | 2.7865 | 2.7622 | 3.4785 | 3.4783 | 1.0979 | 2.7526 | 2.7812 | 1.0948 | 1.0958 | H6 | 2.0582 | 1.0193 | 2.7022 | 3.3289 | 2.6419 | 1.6302 | 3.7103 | 2.5441 | 3.0607 | 3.6313 | 2.4756 | 3.6057 | 4.1935 | 2.9781 | 3.6541 | H7 | 2.0582 | 1.0193 | 2.7022 | 2.6419 | 3.3289 | 1.6302 | 3.7103 | 3.0607 | 2.5441 | 2.4756 | 3.6313 | 2.9781 | 3.6541 | 3.6057 | 4.1935 | H8 | 2.1993 | 3.4674 | 1.0977 | 2.7865 | 2.7865 | 3.7103 | 3.7103 | 1.7761 | 1.7761 | 3.1392 | 3.1392 | 3.7927 | 2.5778 | 3.7927 | 2.5778 | H9 | 2.1847 | 2.7790 | 1.0975 | 3.4785 | 2.7622 | 2.5441 | 3.0607 | 1.7761 | 1.7764 | 3.7732 | 2.5587 | 4.3255 | 3.7745 | 3.7692 | 3.1039 | H10 | 2.1847 | 2.7790 | 1.0975 | 2.7622 | 3.4785 | 3.0607 | 2.5441 | 1.7761 | 1.7764 | 2.5587 | 3.7732 | 3.7692 | 3.1039 | 4.3255 | 3.7745 | H11 | 2.1804 | 2.7013 | 2.7685 | 1.0979 | 3.4783 | 3.6313 | 2.4756 | 3.1392 | 3.7732 | 2.5587 | 4.3293 | 1.7760 | 1.7727 | 3.7587 | 3.7927 | H12 | 2.1804 | 2.7013 | 2.7685 | 3.4783 | 1.0979 | 2.4756 | 3.6313 | 3.1392 | 2.5587 | 3.7732 | 4.3293 | 3.7587 | 3.7927 | 1.7760 | 1.7727 | H13 | 2.1733 | 2.6572 | 3.4763 | 1.0948 | 2.7526 | 3.6057 | 2.9781 | 3.7927 | 4.3255 | 3.7692 | 1.7760 | 3.7587 | 1.7823 | 2.5348 | 3.1239 | H14 | 2.1804 | 3.3983 | 2.7608 | 1.0958 | 2.7812 | 4.1935 | 3.6541 | 2.5778 | 3.7745 | 3.1039 | 1.7727 | 3.7927 | 1.7823 | 3.1239 | 2.5967 | H15 | 2.1733 | 2.6572 | 3.4763 | 2.7526 | 1.0948 | 2.9781 | 3.6057 | 3.7927 | 3.7692 | 4.3255 | 3.7587 | 1.7760 | 2.5348 | 3.1239 | 1.7823 | H16 | 2.1804 | 3.3983 | 2.7608 | 2.7812 | 1.0958 | 3.6541 | 4.1935 | 2.5778 | 3.1039 | 3.7745 | 3.7927 | 1.7727 | 3.1239 | 2.5967 | 1.7823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.409 | C1 | N2 | H7 | 109.409 | |
C1 | C3 | H8 | 111.653 | C1 | C3 | H9 | 110.500 | |
C1 | C3 | H10 | 110.500 | C1 | C4 | H11 | 110.710 | |
C1 | C4 | H13 | 110.327 | C1 | C4 | H14 | 110.825 | |
C1 | C5 | H12 | 110.710 | C1 | C5 | H15 | 110.327 | |
N2 | C1 | C3 | 112.381 | N2 | C1 | C4 | 107.421 | |
N2 | C1 | C5 | 107.421 | C3 | C1 | C4 | 109.744 | |
C3 | C1 | C5 | 109.744 | C4 | C1 | C5 | 110.072 | |
H6 | N2 | H7 | 106.199 | H8 | C3 | H9 | 108.008 | |
H8 | C3 | H10 | 108.008 | H9 | C3 | H10 | 108.048 | |
H11 | C4 | H13 | 108.182 | H11 | C4 | H14 | 107.820 | |
H12 | C5 | H15 | 108.182 | H13 | C4 | H14 | 108.891 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.071 | |||
2 | N | -0.388 | |||
3 | C | -0.335 | |||
4 | C | -0.338 | |||
5 | C | -0.338 | |||
6 | H | 0.184 | |||
7 | H | 0.184 | |||
8 | H | 0.101 | |||
9 | H | 0.103 | |||
10 | H | 0.103 | |||
11 | H | 0.100 | |||
12 | H | 0.100 | |||
13 | H | 0.124 | |||
14 | H | 0.104 | |||
15 | H | 0.124 | |||
16 | H | 0.104 |
x | y | z | Total | |
---|---|---|---|---|
1.228 | 0.037 | 0.000 | 1.229 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.901 | 0.073 | 0.000 |
y | 0.073 | 8.914 | 0.000 |
z | 0.000 | 0.000 | 9.076 |
<r2> | 130.863 |
---|---|
(<r2>)1/2 | 11.440 |