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 | -285.810959 |
Energy at 298.15K | -285.820493 |
HF Energy | -284.890734 |
Nuclear repulsion energy | 240.105710 |
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 | 3721 | 3477 | 43.34 | |||
2 | A | 3235 | 3023 | 16.90 | |||
3 | A | 3225 | 3013 | 11.06 | |||
4 | A | 3189 | 2980 | 30.42 | |||
5 | A | 3160 | 2953 | 16.43 | |||
6 | A | 3147 | 2941 | 10.05 | |||
7 | A | 3102 | 2898 | 59.79 | |||
8 | A | 1850 | 1729 | 366.78 | |||
9 | A | 1592 | 1488 | 4.12 | |||
10 | A | 1554 | 1452 | 5.56 | |||
11 | A | 1525 | 1425 | 4.26 | |||
12 | A | 1483 | 1386 | 46.31 | |||
13 | A | 1403 | 1311 | 7.66 | |||
14 | A | 1385 | 1294 | 24.24 | |||
15 | A | 1351 | 1262 | 39.49 | |||
16 | A | 1300 | 1214 | 57.57 | |||
17 | A | 1282 | 1198 | 16.39 | |||
18 | A | 1245 | 1163 | 2.05 | |||
19 | A | 1218 | 1138 | 4.97 | |||
20 | A | 1121 | 1048 | 1.88 | |||
21 | A | 1113 | 1040 | 12.97 | |||
22 | A | 1035 | 967 | 11.34 | |||
23 | A | 957 | 894 | 0.68 | |||
24 | A | 937 | 876 | 1.94 | |||
25 | A | 921 | 860 | 4.68 | |||
26 | A | 841 | 786 | 4.51 | |||
27 | A | 704 | 657 | 12.04 | |||
28 | A | 645 | 603 | 18.28 | |||
29 | A | 567 | 530 | 55.32 | |||
30 | A | 506 | 473 | 68.18 | |||
31 | A | 470 | 439 | 9.03 | |||
32 | A | 220 | 206 | 5.43 | |||
33 | A | 146 | 136 | 1.94 |
A | B | C |
---|---|---|
0.24198 | 0.11510 | 0.08291 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.074 | -1.092 | -0.089 |
C2 | 0.899 | 0.002 | -0.008 |
C3 | -0.013 | 1.211 | 0.158 |
C4 | -1.397 | 0.687 | -0.218 |
C5 | -1.325 | -0.800 | 0.153 |
O6 | 2.123 | -0.012 | -0.045 |
H7 | 0.472 | -2.015 | -0.020 |
H8 | 0.031 | 1.516 | 1.205 |
H9 | 0.339 | 2.042 | -0.446 |
H10 | -2.213 | 1.199 | 0.286 |
H11 | -1.547 | 0.779 | -1.293 |
H12 | -1.599 | -0.959 | 1.200 |
H13 | -1.972 | -1.418 | -0.467 |
N1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3727 | 2.3184 | 2.3125 | 1.4504 | 2.3163 | 1.0072 | 2.9117 | 3.1663 | 3.2591 | 2.7534 | 2.1169 | 2.1066 | C2 | 1.3727 | 1.5240 | 2.4053 | 2.3701 | 1.2244 | 2.0618 | 2.1253 | 2.1610 | 3.3472 | 2.8706 | 2.9371 | 3.2361 | C3 | 2.3184 | 1.5240 | 1.5267 | 2.4012 | 2.4700 | 3.2676 | 1.0915 | 1.0863 | 2.2035 | 2.1554 | 2.8834 | 3.3379 | C4 | 2.3125 | 2.4053 | 1.5267 | 1.5342 | 3.5928 | 3.2916 | 2.1797 | 2.2143 | 1.0872 | 1.0888 | 2.1828 | 2.1966 | C5 | 1.4504 | 2.3701 | 2.4012 | 1.5342 | 3.5427 | 2.1769 | 2.8822 | 3.3479 | 2.1907 | 2.1521 | 1.0942 | 1.0886 | O6 | 2.3163 | 1.2244 | 2.4700 | 3.5928 | 3.5427 | 2.5957 | 2.8765 | 2.7503 | 4.5140 | 3.9565 | 4.0378 | 4.3503 | H7 | 1.0072 | 2.0618 | 3.2676 | 3.2916 | 2.1769 | 2.5957 | 3.7635 | 4.0822 | 4.1992 | 3.6748 | 2.6261 | 2.5556 | H8 | 2.9117 | 2.1253 | 1.0915 | 2.1797 | 2.8822 | 2.8765 | 3.7635 | 1.7605 | 2.4454 | 3.0453 | 2.9636 | 3.9261 | H9 | 3.1663 | 2.1610 | 1.0863 | 2.2143 | 3.3479 | 2.7503 | 4.0822 | 1.7605 | 2.7859 | 2.4236 | 3.9345 | 4.1617 | H10 | 3.2591 | 3.3472 | 2.2035 | 1.0872 | 2.1907 | 4.5140 | 4.1992 | 2.4454 | 2.7859 | 1.7639 | 2.4230 | 2.7336 | H11 | 2.7534 | 2.8706 | 2.1554 | 1.0888 | 2.1521 | 3.9565 | 3.6748 | 3.0453 | 2.4236 | 1.7639 | 3.0398 | 2.3853 | H12 | 2.1169 | 2.9371 | 2.8834 | 2.1828 | 1.0942 | 4.0378 | 2.6261 | 2.9636 | 3.9345 | 2.4230 | 3.0398 | 1.7688 | H13 | 2.1066 | 3.2361 | 3.3379 | 2.1966 | 1.0886 | 4.3503 | 2.5556 | 3.9261 | 4.1617 | 2.7336 | 2.3853 | 1.7688 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 106.218 | N1 | C2 | O6 | 126.128 | |
N1 | C5 | C4 | 101.541 | N1 | C5 | H12 | 111.827 | |
N1 | C5 | H13 | 111.337 | C2 | N1 | C5 | 114.154 | |
C2 | N1 | H7 | 119.281 | C2 | C3 | C4 | 104.084 | |
C2 | C3 | H8 | 107.549 | C2 | C3 | H9 | 110.642 | |
C3 | C2 | O6 | 127.648 | C3 | C4 | C5 | 103.347 | |
C3 | C4 | H10 | 113.854 | C3 | C4 | H11 | 109.856 | |
C4 | C3 | H8 | 111.643 | C4 | C3 | H9 | 114.819 | |
C4 | C5 | H12 | 111.194 | C4 | C5 | H13 | 112.649 | |
C5 | N1 | H7 | 123.689 | C5 | C4 | H10 | 112.259 | |
C5 | C4 | H11 | 109.086 | H8 | C3 | H9 | 107.875 | |
H10 | C4 | H11 | 108.309 | H12 | C5 | H13 | 108.255 |