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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.901696 |
Energy at 298.15K | -303.911626 |
HF Energy | -303.901696 |
Nuclear repulsion energy | 247.544738 |
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 | 3596 | 3448 | 7.82 | |||
2 | A | 3174 | 3043 | 6.55 | |||
3 | A | 3103 | 2975 | 7.17 | |||
4 | A | 3025 | 2900 | 1.12 | |||
5 | A | 1785 | 1711 | 215.35 | |||
6 | A | 1549 | 1485 | 16.55 | |||
7 | A | 1522 | 1459 | 0.15 | |||
8 | A | 1488 | 1427 | 9.64 | |||
9 | A | 1453 | 1393 | 13.48 | |||
10 | A | 1193 | 1143 | 0.13 | |||
11 | A | 1179 | 1131 | 1.70 | |||
12 | A | 1146 | 1099 | 7.33 | |||
13 | A | 923 | 885 | 1.84 | |||
14 | A | 525 | 504 | 43.50 | |||
15 | A | 417 | 400 | 46.51 | |||
16 | A | 227 | 218 | 2.21 | |||
17 | A | 181 | 173 | 0.01 | |||
18 | A | 77 | 74 | 0.60 | |||
19 | B | 3593 | 3444 | 7.33 | |||
20 | B | 3174 | 3043 | 1.70 | |||
21 | B | 3103 | 2975 | 80.80 | |||
22 | B | 3023 | 2898 | 156.27 | |||
23 | B | 1578 | 1513 | 238.79 | |||
24 | B | 1529 | 1466 | 24.38 | |||
25 | B | 1512 | 1450 | 154.75 | |||
26 | B | 1458 | 1398 | 9.09 | |||
27 | B | 1252 | 1200 | 262.96 | |||
28 | B | 1160 | 1112 | 21.16 | |||
29 | B | 1141 | 1094 | 21.34 | |||
30 | B | 1048 | 1005 | 1.48 | |||
31 | B | 746 | 715 | 7.52 | |||
32 | B | 720 | 690 | 33.06 | |||
33 | B | 502 | 481 | 134.65 | |||
34 | B | 332 | 318 | 49.93 | |||
35 | B | 122 | 117 | 10.35 | |||
36 | B | 82 | 79 | 0.44 |
A | B | C |
---|---|---|
0.32435 | 0.07196 | 0.06043 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.099 |
O2 | 0.000 | 0.000 | 1.329 |
N3 | 0.000 | 1.161 | -0.659 |
N4 | 0.000 | -1.161 | -0.659 |
C5 | -0.243 | 2.433 | 0.007 |
C6 | 0.243 | -2.433 | 0.007 |
H7 | -0.352 | 1.079 | -1.604 |
H8 | 0.352 | -1.079 | -1.604 |
H9 | 0.251 | 3.237 | -0.546 |
H10 | -0.251 | -3.237 | -0.546 |
H11 | 0.182 | 2.363 | 1.008 |
H12 | -0.182 | -2.363 | 1.008 |
H13 | -1.312 | 2.666 | 0.101 |
H14 | 1.312 | -2.666 | 0.101 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2294 | 1.3871 | 1.3871 | 2.4471 | 2.4471 | 2.0475 | 2.0475 | 3.3105 | 3.3105 | 2.5385 | 2.5385 | 2.9715 | 2.9715 | O2 | 1.2294 | 2.3022 | 2.3022 | 2.7797 | 2.7797 | 3.1453 | 3.1453 | 3.7492 | 3.7492 | 2.3918 | 2.3918 | 3.2151 | 3.2151 | N3 | 1.3871 | 2.3022 | 2.3229 | 1.4560 | 3.6640 | 1.0121 | 2.4575 | 2.0941 | 4.4074 | 2.0632 | 3.9033 | 2.1361 | 4.1171 | N4 | 1.3871 | 2.3022 | 2.3229 | 3.6640 | 1.4560 | 2.4575 | 1.0121 | 4.4074 | 2.0941 | 3.9033 | 2.0632 | 4.1171 | 2.1361 | C5 | 2.4471 | 2.7797 | 1.4560 | 3.6640 | 4.8907 | 2.1074 | 3.9102 | 1.0934 | 5.6975 | 1.0898 | 4.9002 | 1.0982 | 5.3320 | C6 | 2.4471 | 2.7797 | 3.6640 | 1.4560 | 4.8907 | 3.9102 | 2.1074 | 5.6975 | 1.0934 | 4.9002 | 1.0898 | 5.3320 | 1.0982 | H7 | 2.0475 | 3.1453 | 1.0121 | 2.4575 | 2.1074 | 3.9102 | 2.2709 | 2.4781 | 4.4459 | 2.9595 | 4.3251 | 2.5195 | 4.4393 | H8 | 2.0475 | 3.1453 | 2.4575 | 1.0121 | 3.9102 | 2.1074 | 2.2709 | 4.4459 | 2.4781 | 4.3251 | 2.9595 | 4.4393 | 2.5195 | H9 | 3.3105 | 3.7492 | 2.0941 | 4.4074 | 1.0934 | 5.6975 | 2.4781 | 4.4459 | 6.4941 | 1.7841 | 5.8282 | 1.7850 | 6.0329 | H10 | 3.3105 | 3.7492 | 4.4074 | 2.0941 | 5.6975 | 1.0934 | 4.4459 | 2.4781 | 6.4941 | 5.8282 | 1.7841 | 6.0329 | 1.7850 | H11 | 2.5385 | 2.3918 | 2.0632 | 3.9033 | 1.0898 | 4.9002 | 2.9595 | 4.3251 | 1.7841 | 5.8282 | 4.7404 | 1.7737 | 5.2340 | H12 | 2.5385 | 2.3918 | 3.9033 | 2.0632 | 4.9002 | 1.0898 | 4.3251 | 2.9595 | 5.8282 | 1.7841 | 4.7404 | 5.2340 | 1.7737 | H13 | 2.9715 | 3.2151 | 2.1361 | 4.1171 | 1.0982 | 5.3320 | 2.5195 | 4.4393 | 1.7850 | 6.0329 | 1.7737 | 5.2340 | 5.9430 | H14 | 2.9715 | 3.2151 | 4.1171 | 2.1361 | 5.3320 | 1.0982 | 4.4393 | 2.5195 | 6.0329 | 1.7850 | 5.2340 | 1.7737 | 5.9430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 118.769 | C1 | N3 | H7 | 116.287 | |
C1 | N4 | C6 | 118.769 | C1 | N4 | H8 | 116.287 | |
O2 | C1 | N3 | 123.143 | O2 | C1 | N4 | 123.143 | |
N3 | C1 | N4 | 113.713 | N3 | C5 | H9 | 109.629 | |
N3 | C5 | H11 | 107.405 | N3 | C5 | H13 | 112.757 | |
N4 | C6 | H10 | 109.629 | N4 | C6 | H12 | 107.405 | |
N4 | C6 | H14 | 112.757 | C5 | N3 | H7 | 116.106 | |
C6 | N4 | H8 | 116.106 | H9 | C5 | H11 | 109.608 | |
H9 | C5 | H13 | 109.072 | H10 | C6 | H12 | 109.608 | |
H10 | C6 | H14 | 109.072 | H11 | C5 | H13 | 108.316 | |
H12 | C6 | H14 | 108.316 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.769 | |||
2 | O | -0.543 | |||
3 | N | -0.589 | |||
4 | N | -0.589 | |||
5 | C | -0.215 | |||
6 | C | -0.215 | |||
7 | H | 0.267 | |||
8 | H | 0.267 | |||
9 | H | 0.124 | |||
10 | H | 0.124 | |||
11 | H | 0.174 | |||
12 | H | 0.174 | |||
13 | H | 0.126 | |||
14 | H | 0.126 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.557 | 3.557 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.100 | -0.484 | 0.000 |
y | -0.484 | 9.840 | 0.000 |
z | 0.000 | 0.000 | 7.189 |
<r2> | 192.830 |
---|---|
(<r2>)1/2 | 13.886 |