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 | -320.676292 |
Energy at 298.15K | -320.685842 |
HF Energy | -320.048478 |
Nuclear repulsion energy | 240.359371 |
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 | 3441 | 3285 | 1.73 | |||
2 | A | 3177 | 3032 | 18.87 | |||
3 | A | 3147 | 3004 | 9.42 | |||
4 | A | 3139 | 2996 | 26.24 | |||
5 | A | 3103 | 2962 | 268.80 | |||
6 | A | 3093 | 2953 | 50.95 | |||
7 | A | 3055 | 2916 | 72.22 | |||
8 | A | 1773 | 1692 | 235.55 | |||
9 | A | 1616 | 1543 | 5.74 | |||
10 | A | 1596 | 1523 | 16.93 | |||
11 | A | 1567 | 1496 | 13.06 | |||
12 | A | 1527 | 1457 | 6.13 | |||
13 | A | 1518 | 1449 | 4.66 | |||
14 | A | 1435 | 1369 | 378.88 | |||
15 | A | 1379 | 1316 | 5.07 | |||
16 | A | 1321 | 1261 | 2.42 | |||
17 | A | 1208 | 1153 | 19.66 | |||
18 | A | 1188 | 1134 | 6.84 | |||
19 | A | 1150 | 1097 | 62.62 | |||
20 | A | 1107 | 1057 | 28.25 | |||
21 | A | 1055 | 1007 | 72.18 | |||
22 | A | 978 | 933 | 44.15 | |||
23 | A | 932 | 889 | 21.55 | |||
24 | A | 832 | 794 | 34.44 | |||
25 | A | 795 | 759 | 65.71 | |||
26 | A | 634 | 605 | 5.43 | |||
27 | A | 570 | 544 | 6.60 | |||
28 | A | 460 | 439 | 8.71 | |||
29 | A | 400 | 382 | 6.95 | |||
30 | A | 300 | 286 | 5.78 | |||
31 | A | 210 | 201 | 1.12 | |||
32 | A | 143 | 136 | 1.44 | |||
33 | A | 68 | 65 | 5.62 |
A | B | C |
---|---|---|
0.29229 | 0.06604 | 0.05670 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.192 | 0.217 | 0.366 |
C2 | -2.543 | -0.066 | -0.221 |
C3 | -0.138 | -0.790 | 0.012 |
C4 | 1.237 | -0.056 | -0.026 |
O5 | 1.079 | 1.308 | -0.107 |
O6 | 2.329 | -0.634 | -0.022 |
H7 | -1.261 | 0.300 | 1.386 |
H8 | -0.072 | -1.649 | 0.688 |
H9 | -2.962 | -1.033 | 0.093 |
H10 | -3.226 | 0.733 | 0.079 |
H11 | -0.347 | -1.160 | -0.999 |
H12 | -2.451 | -0.061 | -1.310 |
H13 | 0.069 | 1.434 | -0.047 |
N1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4998 | 1.5004 | 2.4758 | 2.5636 | 3.6431 | 1.0262 | 2.2001 | 2.1835 | 2.1178 | 2.1147 | 2.1139 | 1.8006 | C2 | 1.4998 | 2.5228 | 3.7854 | 3.8759 | 4.9089 | 2.0884 | 3.0721 | 1.0989 | 1.0934 | 2.5741 | 1.0930 | 3.0175 | C3 | 1.5004 | 2.5228 | 1.5588 | 2.4276 | 2.4715 | 2.0829 | 1.0956 | 2.8359 | 3.4442 | 1.0960 | 2.7623 | 2.2339 | C4 | 2.4758 | 3.7854 | 1.5588 | 1.3750 | 1.2352 | 2.8913 | 2.1820 | 4.3128 | 4.5336 | 2.1618 | 3.9053 | 1.8931 | O5 | 2.5636 | 3.8759 | 2.4276 | 1.3750 | 2.3104 | 2.9530 | 3.2708 | 4.6741 | 4.3472 | 2.9858 | 3.9724 | 1.0197 | O6 | 3.6431 | 4.9089 | 2.4715 | 1.2352 | 2.3104 | 3.9673 | 2.7016 | 5.3069 | 5.7214 | 2.8961 | 4.9832 | 3.0630 | H7 | 1.0262 | 2.0884 | 2.0829 | 2.8913 | 2.9530 | 3.9673 | 2.3869 | 2.5182 | 2.4000 | 2.9418 | 2.9691 | 2.2603 | H8 | 2.2001 | 3.0721 | 1.0956 | 2.1820 | 3.2708 | 2.7016 | 2.3869 | 3.0142 | 3.9993 | 1.7779 | 3.4893 | 3.1723 | H9 | 2.1835 | 1.0989 | 2.8359 | 4.3128 | 4.6741 | 5.3069 | 2.5182 | 3.0142 | 1.7857 | 2.8370 | 1.7819 | 3.9103 | H10 | 2.1178 | 1.0934 | 3.4442 | 4.5336 | 4.3472 | 5.7214 | 2.4000 | 3.9993 | 1.7857 | 3.6105 | 1.7773 | 3.3711 | H11 | 2.1147 | 2.5741 | 1.0960 | 2.1618 | 2.9858 | 2.8961 | 2.9418 | 1.7779 | 2.8370 | 3.6105 | 2.3945 | 2.7936 | H12 | 2.1139 | 1.0930 | 2.7623 | 3.9053 | 3.9724 | 4.9832 | 2.9691 | 3.4893 | 1.7819 | 1.7773 | 2.3945 | 3.1903 | H13 | 1.8006 | 3.0175 | 2.2339 | 1.8931 | 1.0197 | 3.0630 | 2.2603 | 3.1723 | 3.9103 | 3.3711 | 2.7936 | 3.1903 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H9 | 113.428 | N1 | C2 | H10 | 108.491 | |
N1 | C2 | H12 | 108.209 | N1 | C3 | C4 | 108.040 | |
N1 | C3 | H8 | 114.989 | N1 | C3 | H11 | 108.055 | |
C2 | N1 | C3 | 114.465 | C2 | N1 | H7 | 110.121 | |
C3 | N1 | H7 | 109.618 | C3 | C4 | O5 | 111.527 | |
C3 | C4 | O6 | 123.989 | C4 | C3 | H8 | 109.339 | |
C4 | C3 | H11 | 107.757 | C4 | O5 | H13 | 103.481 | |
O5 | C4 | O6 | 124.452 | H8 | C3 | H11 | 108.434 | |
H9 | C2 | H10 | 109.088 | H9 | C2 | H12 | 108.772 | |
H10 | C2 | H12 | 108.760 |