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 | -300.970978 |
Energy at 298.15K | -300.980828 |
HF Energy | -300.359689 |
Nuclear repulsion energy | 245.283621 |
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 | 3611 | 3448 | 26.86 | |||
2 | A | 3192 | 3047 | 1.06 | |||
3 | A | 3127 | 2985 | 0.38 | |||
4 | A | 3073 | 2934 | 1.24 | |||
5 | A | 1729 | 1651 | 117.48 | |||
6 | A | 1624 | 1551 | 24.14 | |||
7 | A | 1612 | 1539 | 0.18 | |||
8 | A | 1537 | 1468 | 16.41 | |||
9 | A | 1496 | 1428 | 59.00 | |||
10 | A | 1212 | 1158 | 5.37 | |||
11 | A | 1193 | 1139 | 0.03 | |||
12 | A | 1168 | 1115 | 1.98 | |||
13 | A | 917 | 876 | 7.14 | |||
14 | A | 505 | 482 | 2.39 | |||
15 | A | 245 | 234 | 1.57 | |||
16 | A | 229 | 218 | 8.78 | |||
17 | A | 169 | 161 | 0.23 | |||
18 | A | 76 | 72 | 4.40 | |||
19 | B | 3604 | 3441 | 7.73 | |||
20 | B | 3191 | 3047 | 0.44 | |||
21 | B | 3127 | 2986 | 92.65 | |||
22 | B | 3072 | 2933 | 120.75 | |||
23 | B | 1630 | 1557 | 23.49 | |||
24 | B | 1613 | 1540 | 11.26 | |||
25 | B | 1558 | 1487 | 324.59 | |||
26 | B | 1507 | 1439 | 19.44 | |||
27 | B | 1249 | 1193 | 405.92 | |||
28 | B | 1200 | 1145 | 2.78 | |||
29 | B | 1188 | 1134 | 45.66 | |||
30 | B | 1029 | 983 | 2.47 | |||
31 | B | 754 | 720 | 27.73 | |||
32 | B | 716 | 684 | 11.13 | |||
33 | B | 469 | 448 | 298.37 | |||
34 | B | 377 | 360 | 53.10 | |||
35 | B | 148 | 142 | 3.66 | |||
36 | B | 105 | 101 | 17.43 |
A | B | C |
---|---|---|
0.31766 | 0.07060 | 0.05908 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.092 |
O2 | 0.000 | 0.000 | 1.348 |
N3 | 0.000 | 1.167 | -0.668 |
N4 | 0.000 | -1.167 | -0.668 |
C5 | -0.042 | 2.474 | 0.012 |
C6 | 0.042 | -2.474 | 0.012 |
H7 | -0.129 | 1.126 | -1.671 |
H8 | 0.129 | -1.126 | -1.671 |
H9 | 0.797 | 3.108 | -0.292 |
H10 | -0.797 | -3.108 | -0.292 |
H11 | 0.032 | 2.255 | 1.079 |
H12 | -0.032 | -2.255 | 1.079 |
H13 | -0.983 | 3.003 | -0.181 |
H14 | 0.983 | -3.003 | -0.181 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2555 | 1.3925 | 1.3925 | 2.4756 | 2.4756 | 2.0961 | 2.0961 | 3.2318 | 3.2318 | 2.4619 | 2.4619 | 3.1716 | 3.1716 | O2 | 1.2555 | 2.3290 | 2.3290 | 2.8116 | 2.8116 | 3.2244 | 3.2244 | 3.6037 | 3.6037 | 2.2713 | 2.2713 | 3.5100 | 3.5100 | N3 | 1.3925 | 2.3290 | 2.3333 | 1.4744 | 3.7039 | 1.0120 | 2.5059 | 2.1322 | 4.3648 | 2.0589 | 3.8423 | 2.1392 | 4.3117 | N4 | 1.3925 | 2.3290 | 2.3333 | 3.7039 | 1.4744 | 2.5059 | 1.0120 | 4.3648 | 2.1322 | 3.8423 | 2.0589 | 4.3117 | 2.1392 | C5 | 2.4756 | 2.8116 | 1.4744 | 3.7039 | 4.9486 | 2.1582 | 3.9779 | 1.0951 | 5.6413 | 1.0916 | 4.8479 | 1.0963 | 5.5755 | C6 | 2.4756 | 2.8116 | 3.7039 | 1.4744 | 4.9486 | 3.9779 | 2.1582 | 5.6413 | 1.0951 | 4.8479 | 1.0916 | 5.5755 | 1.0963 | H7 | 2.0961 | 3.2244 | 1.0120 | 2.5059 | 2.1582 | 3.9779 | 2.2671 | 2.5860 | 4.5030 | 2.9773 | 4.3596 | 2.5441 | 4.5287 | H8 | 2.0961 | 3.2244 | 2.5059 | 1.0120 | 3.9779 | 2.1582 | 2.2671 | 4.5030 | 2.5860 | 4.3596 | 2.9773 | 4.5287 | 2.5441 | H9 | 3.2318 | 3.6037 | 2.1322 | 4.3648 | 1.0951 | 5.6413 | 2.5860 | 4.5030 | 6.4178 | 1.7871 | 5.5979 | 1.7861 | 6.1154 | H10 | 3.2318 | 3.6037 | 4.3648 | 2.1322 | 5.6413 | 1.0951 | 4.5030 | 2.5860 | 6.4178 | 5.5979 | 1.7871 | 6.1154 | 1.7861 | H11 | 2.4619 | 2.2713 | 2.0589 | 3.8423 | 1.0916 | 4.8479 | 2.9773 | 4.3596 | 1.7871 | 5.5979 | 4.5108 | 1.7825 | 5.4900 | H12 | 2.4619 | 2.2713 | 3.8423 | 2.0589 | 4.8479 | 1.0916 | 4.3596 | 2.9773 | 5.5979 | 1.7871 | 4.5108 | 5.4900 | 1.7825 | H13 | 3.1716 | 3.5100 | 2.1392 | 4.3117 | 1.0963 | 5.5755 | 2.5441 | 4.5287 | 1.7861 | 6.1154 | 1.7825 | 5.4900 | 6.3197 | H14 | 3.1716 | 3.5100 | 4.3117 | 2.1392 | 5.5755 | 1.0963 | 4.5287 | 2.5441 | 6.1154 | 1.7861 | 5.4900 | 1.7825 | 6.3197 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 119.394 | C1 | N3 | H7 | 120.501 | |
C1 | N4 | C6 | 119.394 | C1 | N4 | H8 | 120.501 | |
O2 | C1 | N3 | 123.092 | O2 | C1 | N4 | 123.092 | |
N3 | C1 | N4 | 113.815 | N3 | C5 | H9 | 111.301 | |
N3 | C5 | H11 | 105.749 | N3 | C5 | H13 | 111.794 | |
N4 | C6 | H10 | 111.301 | N4 | C6 | H12 | 105.749 | |
N4 | C6 | H14 | 111.794 | C5 | N3 | H7 | 119.289 | |
C6 | N4 | H8 | 119.289 | H9 | C5 | H11 | 109.624 | |
H9 | C5 | H13 | 109.180 | H10 | C6 | H12 | 109.624 | |
H10 | C6 | H14 | 109.180 | H11 | C5 | H13 | 109.114 | |
H12 | C6 | H14 | 109.114 |