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 | -319.035451 |
Energy at 298.15K | -319.044769 |
HF Energy | -318.047775 |
Nuclear repulsion energy | 228.343551 |
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 | 3824 | 3559 | 91.66 | |||
2 | A | 3819 | 3553 | 91.06 | |||
3 | A | 3643 | 3390 | 2.14 | |||
4 | A | 3575 | 3326 | 537.97 | |||
5 | A | 3432 | 3193 | 542.38 | |||
6 | A | 3175 | 2954 | 68.45 | |||
7 | A | 3097 | 2882 | 142.87 | |||
8 | A | 1875 | 1745 | 585.67 | |||
9 | A | 1816 | 1689 | 110.76 | |||
10 | A | 1736 | 1616 | 8.05 | |||
11 | A | 1721 | 1602 | 17.77 | |||
12 | A | 1495 | 1391 | 29.58 | |||
13 | A | 1486 | 1383 | 12.35 | |||
14 | A | 1413 | 1315 | 22.66 | |||
15 | A | 1390 | 1294 | 117.54 | |||
16 | A | 1195 | 1112 | 79.02 | |||
17 | A | 1157 | 1076 | 11.11 | |||
18 | A | 1143 | 1064 | 0.69 | |||
19 | A | 1102 | 1025 | 3.87 | |||
20 | A | 1090 | 1014 | 0.98 | |||
21 | A | 878 | 817 | 130.26 | |||
22 | A | 818 | 761 | 19.38 | |||
23 | A | 762 | 709 | 166.24 | |||
24 | A | 648 | 603 | 13.45 | |||
25 | A | 594 | 552 | 6.57 | |||
26 | A | 467 | 434 | 113.04 | |||
27 | A | 395 | 368 | 154.57 | |||
28 | A | 216 | 201 | 63.82 | |||
29 | A | 168 | 157 | 1.50 | |||
30 | A | 165 | 153 | 5.90 | |||
31 | A | 147 | 137 | 5.01 | |||
32 | A | 123 | 114 | 91.56 | |||
33 | A | 56 | 52 | 9.92 |
A | B | C |
---|---|---|
0.18400 | 0.06327 | 0.04718 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.565 | 1.217 | 0.031 |
N2 | 1.576 | 1.097 | 0.038 |
N3 | -1.479 | 1.184 | -0.020 |
C4 | 2.120 | -0.133 | -0.009 |
O5 | 1.500 | -1.186 | -0.061 |
C6 | -2.125 | 0.075 | -0.031 |
N7 | -1.529 | -1.136 | 0.106 |
H8 | -0.520 | -1.201 | 0.063 |
H9 | 2.167 | 1.905 | 0.082 |
H10 | 3.220 | -0.119 | 0.002 |
H11 | -2.116 | 1.966 | -0.094 |
H12 | -3.212 | 0.015 | -0.118 |
H13 | -2.054 | -1.961 | -0.109 |
H1 | N2 | N3 | C4 | O5 | C6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0176 | 2.0451 | 2.0588 | 2.5802 | 2.9234 | 3.1508 | 2.6501 | 1.7439 | 2.9723 | 2.7873 | 3.9666 | 4.1201 | N2 | 1.0176 | 3.0565 | 1.3456 | 2.2869 | 3.8401 | 3.8251 | 3.1104 | 1.0017 | 2.0458 | 3.7955 | 4.9111 | 4.7483 | N3 | 2.0451 | 3.0565 | 3.8318 | 3.8072 | 1.2839 | 2.3240 | 2.5714 | 3.7178 | 4.8766 | 1.0119 | 2.0928 | 3.1979 | C4 | 2.0588 | 1.3456 | 3.8318 | 1.2233 | 4.2497 | 3.7857 | 2.8486 | 2.0399 | 1.1007 | 4.7283 | 5.3347 | 4.5573 | O5 | 2.5802 | 2.2869 | 3.8072 | 1.2233 | 3.8383 | 3.0341 | 2.0243 | 3.1653 | 2.0250 | 4.7979 | 4.8632 | 3.6377 | C6 | 2.9234 | 3.8401 | 1.2839 | 4.2497 | 3.8383 | 1.3564 | 2.0518 | 4.6672 | 5.3488 | 1.8927 | 1.0921 | 2.0379 | N7 | 3.1508 | 3.8251 | 2.3240 | 3.7857 | 3.0341 | 1.3564 | 1.0116 | 4.7861 | 4.8578 | 3.1638 | 2.0513 | 1.0007 | H8 | 2.6501 | 3.1104 | 2.5714 | 2.8486 | 2.0243 | 2.0518 | 1.0116 | 4.1066 | 3.8941 | 3.5498 | 2.9589 | 1.7201 | H9 | 1.7439 | 1.0017 | 3.7178 | 2.0399 | 3.1653 | 4.6672 | 4.7861 | 4.1066 | 2.2831 | 4.2875 | 5.7048 | 5.7264 | H10 | 2.9723 | 2.0458 | 4.8766 | 1.1007 | 2.0250 | 5.3488 | 4.8578 | 3.8941 | 2.2831 | 5.7305 | 6.4347 | 5.5873 | H11 | 2.7873 | 3.7955 | 1.0119 | 4.7283 | 4.7979 | 1.8927 | 3.1638 | 3.5498 | 4.2875 | 5.7305 | 2.2379 | 3.9273 | H12 | 3.9666 | 4.9111 | 2.0928 | 5.3347 | 4.8632 | 1.0921 | 2.0513 | 2.9589 | 5.7048 | 6.4347 | 2.2379 | 2.2899 | H13 | 4.1201 | 4.7483 | 3.1979 | 4.5573 | 3.6377 | 2.0379 | 1.0007 | 1.7201 | 5.7264 | 5.5873 | 3.9273 | 2.2899 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 120.560 | H1 | N2 | H9 | 119.452 | |
H1 | N3 | C6 | 121.137 | H1 | N3 | H11 | 128.261 | |
N2 | H1 | N3 | 172.269 | N2 | C4 | O5 | 125.741 | |
N2 | C4 | H10 | 113.122 | N3 | C6 | N7 | 123.314 | |
N3 | C6 | H12 | 123.286 | C4 | N2 | H9 | 119.988 | |
C4 | O5 | H8 | 120.592 | O5 | C4 | H10 | 121.138 | |
O5 | H8 | N7 | 175.812 | C6 | N3 | H11 | 110.503 | |
C6 | N7 | H8 | 119.390 | C6 | N7 | H13 | 118.889 | |
N7 | C6 | H12 | 113.370 | H8 | N7 | H13 | 117.467 |