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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -245.521458 |
Energy at 298.15K | |
HF Energy | -244.642150 |
Nuclear repulsion energy | 162.116804 |
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' | 3335 | 3164 | 0.25 | 113.31 | 0.12 | 0.22 |
2 | A' | 3312 | 3142 | 0.46 | 42.86 | 0.70 | 0.82 |
3 | A' | 3295 | 3126 | 0.47 | 87.05 | 0.41 | 0.58 |
4 | A' | 1580 | 1499 | 6.08 | 6.64 | 0.10 | 0.18 |
5 | A' | 1458 | 1383 | 26.81 | 19.57 | 0.38 | 0.55 |
6 | A' | 1402 | 1330 | 2.69 | 4.19 | 0.10 | 0.18 |
7 | A' | 1237 | 1173 | 5.54 | 9.32 | 0.13 | 0.23 |
8 | A' | 1185 | 1124 | 15.66 | 3.46 | 0.55 | 0.71 |
9 | A' | 1140 | 1082 | 6.44 | 10.38 | 0.12 | 0.22 |
10 | A' | 1059 | 1005 | 6.30 | 4.23 | 0.68 | 0.81 |
11 | A' | 970 | 920 | 29.72 | 6.79 | 0.16 | 0.28 |
12 | A' | 923 | 876 | 2.18 | 4.54 | 0.71 | 0.83 |
13 | A' | 916 | 869 | 2.86 | 0.30 | 0.75 | 0.86 |
14 | A" | 872 | 827 | 3.60 | 0.76 | 0.75 | 0.86 |
15 | A" | 847 | 804 | 7.51 | 0.15 | 0.75 | 0.86 |
16 | A" | 782 | 742 | 62.52 | 0.50 | 0.75 | 0.86 |
17 | A" | 647 | 613 | 0.12 | 0.41 | 0.75 | 0.86 |
18 | A" | 613 | 581 | 12.28 | 0.63 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.32642 | 0.32245 | 0.16221 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.131 | 0.362 | 0.000 |
C2 | 0.622 | -0.960 | 0.000 |
C3 | 0.000 | 1.127 | 0.000 |
N4 | -0.702 | -0.980 | 0.000 |
O5 | -1.090 | 0.339 | 0.000 |
H6 | 2.157 | 0.692 | 0.000 |
H7 | 1.151 | -1.902 | 0.000 |
H8 | -0.191 | 2.189 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4163 | 1.3655 | 2.2717 | 2.2213 | 1.0776 | 2.2642 | 2.2549 | C2 | 1.4163 | 2.1777 | 1.3250 | 2.1496 | 2.2546 | 1.0806 | 3.2521 | C3 | 1.3655 | 2.1777 | 2.2203 | 1.3450 | 2.2003 | 3.2406 | 1.0789 | N4 | 2.2717 | 1.3250 | 2.2203 | 1.3743 | 3.3119 | 2.0709 | 3.2093 | O5 | 2.2213 | 2.1496 | 1.3450 | 1.3743 | 3.2661 | 3.1699 | 2.0569 | H6 | 1.0776 | 2.2546 | 2.2003 | 3.3119 | 3.2661 | 2.7822 | 2.7841 | H7 | 2.2642 | 1.0806 | 3.2406 | 2.0709 | 3.1699 | 2.7822 | 4.3056 | H8 | 2.2549 | 3.2521 | 1.0789 | 3.2093 | 2.0569 | 2.7841 | 4.3056 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 111.885 | C1 | C2 | H7 | 129.644 | |
C1 | C3 | O5 | 110.074 | C1 | C3 | H8 | 134.245 | |
C2 | C1 | C3 | 103.028 | C2 | C1 | H6 | 128.882 | |
C2 | N4 | O5 | 105.547 | C3 | C1 | H6 | 128.090 | |
C3 | O5 | N4 | 109.465 | N4 | C2 | H7 | 118.471 | |
O5 | C3 | H8 | 115.681 |