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 | -320.692638 |
Energy at 298.15K | -320.702631 |
HF Energy | -320.064413 |
Nuclear repulsion energy | 244.718187 |
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 | 3531 | 3371 | 5.14 | |||
2 | A | 3431 | 3275 | 1.75 | |||
3 | A | 3174 | 3029 | 6.26 | |||
4 | A | 3152 | 3008 | 14.93 | |||
5 | A | 3091 | 2951 | 6.23 | |||
6 | A | 3077 | 2937 | 30.68 | |||
7 | A | 2791 | 2664 | 900.68 | |||
8 | A | 1770 | 1689 | 275.53 | |||
9 | A | 1740 | 1661 | 16.95 | |||
10 | A | 1602 | 1529 | 8.23 | |||
11 | A | 1564 | 1493 | 5.11 | |||
12 | A | 1554 | 1484 | 229.43 | |||
13 | A | 1452 | 1386 | 12.34 | |||
14 | A | 1404 | 1340 | 4.02 | |||
15 | A | 1362 | 1300 | 3.60 | |||
16 | A | 1315 | 1256 | 7.32 | |||
17 | A | 1222 | 1166 | 108.89 | |||
18 | A | 1186 | 1132 | 38.67 | |||
19 | A | 1139 | 1087 | 138.48 | |||
20 | A | 1082 | 1033 | 11.51 | |||
21 | A | 1026 | 980 | 13.62 | |||
22 | A | 976 | 932 | 5.50 | |||
23 | A | 927 | 885 | 40.09 | |||
24 | A | 861 | 822 | 44.98 | |||
25 | A | 791 | 755 | 9.34 | |||
26 | A | 697 | 665 | 9.42 | |||
27 | A | 571 | 545 | 3.10 | |||
28 | A | 493 | 471 | 10.89 | |||
29 | A | 424 | 405 | 12.23 | |||
30 | A | 356 | 340 | 6.55 | |||
31 | A | 328 | 313 | 12.71 | |||
32 | A | 214 | 204 | 5.11 | |||
33 | A | 90 | 86 | 0.36 |
A | B | C |
---|---|---|
0.23181 | 0.08328 | 0.06569 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.905 | 0.569 | 0.145 |
C2 | 1.339 | -0.729 | -0.393 |
C3 | 0.001 | -1.024 | 0.323 |
C4 | -1.085 | 0.047 | 0.030 |
O5 | -0.609 | 1.331 | -0.042 |
O6 | -2.284 | -0.235 | -0.104 |
H7 | 2.652 | 0.934 | -0.451 |
H8 | 2.256 | 0.444 | 1.099 |
H9 | 2.033 | -1.571 | -0.272 |
H10 | 1.158 | -0.580 | -1.461 |
H11 | -0.406 | -1.986 | 0.000 |
H12 | 0.170 | -1.072 | 1.407 |
H13 | 0.417 | 1.312 | 0.078 |
N1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.5144 | 2.4887 | 3.0372 | 2.6338 | 4.2719 | 1.0237 | 1.0250 | 2.1833 | 2.1110 | 3.4476 | 2.7003 | 1.6645 | C2 | 1.5144 | 1.5462 | 2.5806 | 2.8576 | 3.6677 | 2.1203 | 2.1085 | 1.0974 | 1.0939 | 2.1862 | 2.1734 | 2.2890 | C3 | 2.4887 | 1.5462 | 1.5537 | 2.4607 | 2.4543 | 3.3862 | 2.8014 | 2.1871 | 2.1723 | 1.0927 | 1.0985 | 2.3858 | C4 | 3.0372 | 2.5806 | 1.5537 | 1.3713 | 1.2384 | 3.8713 | 3.5311 | 3.5262 | 2.7652 | 2.1439 | 2.1741 | 1.9643 | O5 | 2.6338 | 2.8576 | 2.4607 | 1.3713 | 2.2937 | 3.3110 | 3.2098 | 3.9316 | 2.9644 | 3.3238 | 2.9127 | 1.0334 | O6 | 4.2719 | 3.6677 | 2.4543 | 1.2384 | 2.2937 | 5.0844 | 4.7457 | 4.5219 | 3.7152 | 2.5694 | 3.0010 | 3.1176 | H7 | 1.0237 | 2.1203 | 3.3862 | 3.8713 | 3.3110 | 5.0844 | 1.6737 | 2.5866 | 2.3552 | 4.2527 | 3.6929 | 2.3280 | H8 | 1.0250 | 2.1085 | 2.8014 | 3.5311 | 3.2098 | 4.7457 | 1.6737 | 2.4476 | 2.9687 | 3.7685 | 2.5969 | 2.2761 | H9 | 2.1833 | 1.0974 | 2.1871 | 3.5262 | 3.9316 | 4.5219 | 2.5866 | 2.4476 | 1.7784 | 2.4894 | 2.5572 | 3.3234 | H10 | 2.1110 | 1.0939 | 2.1723 | 2.7652 | 2.9644 | 3.7152 | 2.3552 | 2.9687 | 1.7784 | 2.5610 | 3.0732 | 2.5488 | H11 | 3.4476 | 2.1862 | 1.0927 | 2.1439 | 3.3238 | 2.5694 | 4.2527 | 3.7685 | 2.4894 | 2.5610 | 1.7740 | 3.4000 | H12 | 2.7003 | 2.1734 | 1.0985 | 2.1741 | 2.9127 | 3.0010 | 3.6929 | 2.5969 | 2.5572 | 3.0732 | 1.7740 | 2.7405 | H13 | 1.6645 | 2.2890 | 2.3858 | 1.9643 | 1.0334 | 3.1176 | 2.3280 | 2.2761 | 3.3234 | 2.5488 | 3.4000 | 2.7405 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 108.808 | N1 | C2 | H9 | 112.448 | |
N1 | C2 | H10 | 106.951 | C2 | N1 | H7 | 111.854 | |
C2 | N1 | H8 | 110.784 | C2 | C3 | C4 | 112.706 | |
C2 | C3 | H11 | 110.709 | C2 | C3 | H12 | 109.363 | |
C3 | C2 | H9 | 110.501 | C3 | C2 | H10 | 109.545 | |
C3 | C4 | O5 | 114.403 | C3 | C4 | O6 | 122.646 | |
C4 | C3 | H11 | 106.917 | C4 | C3 | H12 | 108.903 | |
C4 | O5 | H13 | 108.729 | O5 | C4 | O6 | 122.938 | |
H7 | N1 | H8 | 109.564 | H9 | C2 | H10 | 108.497 | |
H11 | C3 | H12 | 108.110 |