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 | -286.055529 |
Energy at 298.15K | |
HF Energy | -284.962128 |
Nuclear repulsion energy | 241.455814 |
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' | 3221 | 3065 | 2.22 | |||
2 | A' | 3117 | 2966 | 46.19 | |||
3 | A' | 3105 | 2954 | 29.54 | |||
4 | A' | 3098 | 2948 | 5.13 | |||
5 | A' | 1726 | 1642 | 108.99 | |||
6 | A' | 1545 | 1470 | 2.37 | |||
7 | A' | 1517 | 1443 | 0.31 | |||
8 | A' | 1492 | 1420 | 10.37 | |||
9 | A' | 1428 | 1358 | 44.88 | |||
10 | A' | 1385 | 1318 | 10.01 | |||
11 | A' | 1338 | 1273 | 7.33 | |||
12 | A' | 1261 | 1200 | 104.19 | |||
13 | A' | 1089 | 1036 | 2.02 | |||
14 | A' | 1031 | 981 | 85.57 | |||
15 | A' | 993 | 945 | 2.54 | |||
16 | A' | 961 | 914 | 25.21 | |||
17 | A' | 915 | 871 | 24.21 | |||
18 | A' | 753 | 717 | 6.01 | |||
19 | A' | 667 | 635 | 2.43 | |||
20 | A' | 350 | 333 | 5.71 | |||
21 | A" | 3180 | 3026 | 27.15 | |||
22 | A" | 3177 | 3023 | 4.89 | |||
23 | A" | 3149 | 2996 | 2.42 | |||
24 | A" | 1494 | 1422 | 8.78 | |||
25 | A" | 1263 | 1202 | 0.07 | |||
26 | A" | 1231 | 1172 | 2.38 | |||
27 | A" | 1129 | 1074 | 0.04 | |||
28 | A" | 1067 | 1015 | 1.62 | |||
29 | A" | 837 | 797 | 0.32 | |||
30 | A" | 593 | 564 | 3.60 | |||
31 | A" | 240 | 228 | 10.57 | |||
32 | A" | 139 | 132 | 0.78 | |||
33 | A" | 69i | 66i | 0.01 |
A | B | C |
---|---|---|
0.25897 | 0.11502 | 0.08335 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.337 | 2.123 | 0.000 |
C2 | 0.540 | -1.498 | 0.000 |
C3 | -0.985 | -1.288 | 0.000 |
N4 | -1.169 | 0.170 | 0.000 |
O5 | 1.082 | -0.158 | 0.000 |
C6 | 0.000 | 0.678 | 0.000 |
H7 | 0.905 | -2.009 | 0.888 |
H8 | 0.905 | -2.009 | -0.888 |
H9 | -1.463 | -1.715 | 0.880 |
H10 | -1.463 | -1.715 | -0.880 |
H11 | 0.931 | 2.364 | 0.879 |
H12 | 0.931 | 2.364 | -0.879 |
H13 | -0.576 | 2.706 | 0.000 |
C1 | C2 | C3 | N4 | O5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.6267 | 3.6579 | 2.4659 | 2.3986 | 1.4837 | 4.2638 | 4.2638 | 4.3289 | 4.3289 | 1.0879 | 1.0879 | 1.0841 | C2 | 3.6267 | 1.5400 | 2.3885 | 1.4462 | 2.2423 | 1.0868 | 1.0868 | 2.1984 | 2.1984 | 3.9803 | 3.9803 | 4.3505 | C3 | 3.6579 | 1.5400 | 1.4695 | 2.3560 | 2.1987 | 2.2090 | 2.2090 | 1.0883 | 1.0883 | 4.2168 | 4.2168 | 4.0151 | N4 | 2.4659 | 2.3885 | 1.4695 | 2.2744 | 1.2743 | 3.1362 | 3.1362 | 2.1008 | 2.1008 | 3.1616 | 3.1616 | 2.6045 | O5 | 2.3986 | 1.4462 | 2.3560 | 2.2744 | 1.3668 | 2.0608 | 2.0608 | 3.1103 | 3.1103 | 2.6744 | 2.6744 | 3.3092 | C6 | 1.4837 | 2.2423 | 2.1987 | 1.2743 | 1.3668 | 2.9707 | 2.9707 | 2.9390 | 2.9390 | 2.1173 | 2.1173 | 2.1088 | H7 | 4.2638 | 1.0868 | 2.2090 | 3.1362 | 2.0608 | 2.9707 | 1.7751 | 2.3856 | 2.9690 | 4.3729 | 4.7162 | 5.0214 | H8 | 4.2638 | 1.0868 | 2.2090 | 3.1362 | 2.0608 | 2.9707 | 1.7751 | 2.9690 | 2.3856 | 4.7162 | 4.3729 | 5.0214 | H9 | 4.3289 | 2.1984 | 1.0883 | 2.1008 | 3.1103 | 2.9390 | 2.3856 | 2.9690 | 1.7599 | 4.7293 | 5.0458 | 4.5940 | H10 | 4.3289 | 2.1984 | 1.0883 | 2.1008 | 3.1103 | 2.9390 | 2.9690 | 2.3856 | 1.7599 | 5.0458 | 4.7293 | 4.5940 | H11 | 1.0879 | 3.9803 | 4.2168 | 3.1616 | 2.6744 | 2.1173 | 4.3729 | 4.7162 | 4.7293 | 5.0458 | 1.7578 | 1.7784 | H12 | 1.0879 | 3.9803 | 4.2168 | 3.1616 | 2.6744 | 2.1173 | 4.7162 | 4.3729 | 5.0458 | 4.7293 | 1.7578 | 1.7784 | H13 | 1.0841 | 4.3505 | 4.0151 | 2.6045 | 3.3092 | 2.1088 | 5.0214 | 5.0214 | 4.5940 | 4.5940 | 1.7784 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C6 | N4 | 126.618 | C1 | C6 | O5 | 114.529 | |
C2 | C3 | N4 | 105.035 | C2 | C3 | H9 | 112.394 | |
C2 | C3 | H10 | 112.394 | C2 | O5 | C6 | 105.677 | |
C3 | C2 | O5 | 104.135 | C3 | C2 | H7 | 113.355 | |
C3 | C2 | H8 | 113.355 | C3 | N4 | C6 | 106.300 | |
N4 | C3 | H9 | 109.529 | N4 | C3 | H10 | 109.529 | |
N4 | C6 | O5 | 118.853 | O5 | C2 | H7 | 108.057 | |
O5 | C2 | H8 | 108.057 | C6 | C1 | H11 | 109.883 | |
C6 | C1 | H12 | 109.883 | C6 | C1 | H13 | 109.432 | |
H7 | C2 | H8 | 109.498 | H9 | C3 | H10 | 107.907 | |
H11 | C1 | H12 | 107.774 | H11 | C1 | H13 | 109.925 | |
H12 | C1 | H13 | 109.925 |