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 | -56.072327 |
Energy at 298.15K | -56.076868 |
HF Energy | -55.468813 |
Nuclear repulsion energy | 109.634811 |
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 | 3240 | 3163 | 4.00 | |||
2 | A | 3127 | 3052 | 4.58 | |||
3 | A | 3124 | 3049 | 0.35 | |||
4 | A | 3045 | 2971 | 5.18 | |||
5 | A | 1773 | 1730 | 88.21 | |||
6 | A | 1662 | 1623 | 388.55 | |||
7 | A | 1483 | 1447 | 13.60 | |||
8 | A | 1444 | 1409 | 4.48 | |||
9 | A | 1268 | 1238 | 8.05 | |||
10 | A | 1200 | 1171 | 50.57 | |||
11 | A | 1107 | 1080 | 1.19 | |||
12 | A | 993 | 969 | 0.60 | |||
13 | A | 964 | 941 | 75.44 | |||
14 | A | 904 | 882 | 95.96 | |||
15 | A | 846 | 826 | 68.15 | |||
16 | A | 727 | 710 | 187.64 | |||
17 | A | 713 | 696 | 0.49 | |||
18 | A | 702 | 686 | 82.01 | |||
19 | A | 631 | 615 | 1.27 | |||
20 | A | 489 | 477 | 4.28 | |||
21 | A | 475 | 463 | 4.43 | |||
22 | A | 386 | 376 | 0.84 | |||
23 | A | 294 | 287 | 1.01 | |||
24 | A | 118 | 115 | 0.32 |
A | B | C |
---|---|---|
0.38153 | 0.08579 | 0.07101 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.333 | -0.143 | -0.001 |
H2 | -2.763 | -1.144 | -0.001 |
H3 | -2.999 | 0.721 | -0.001 |
O4 | 0.039 | -1.042 | 0.001 |
C5 | 1.105 | -0.004 | -0.000 |
O6 | 2.329 | -0.183 | -0.001 |
C7 | 0.058 | 1.164 | 0.000 |
H8 | 0.099 | 1.788 | -0.903 |
H9 | 0.098 | 1.787 | 0.905 |
C10 | -0.991 | 0.034 | -0.000 |
C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0900 | 1.0908 | 2.5363 | 3.4406 | 4.6616 | 2.7249 | 3.2336 | 3.2337 | 1.3534 | H2 | 1.0900 | 1.8798 | 2.8041 | 4.0330 | 5.1820 | 3.6456 | 4.1960 | 4.1960 | 2.1286 | H3 | 1.0908 | 1.8798 | 3.5122 | 4.1674 | 5.4037 | 3.0890 | 3.3983 | 3.3987 | 2.1219 | O4 | 2.5363 | 2.8041 | 3.5122 | 1.4881 | 2.4457 | 2.2065 | 2.9722 | 2.9713 | 1.4899 | C5 | 3.4406 | 4.0330 | 4.1674 | 1.4881 | 1.2367 | 1.5688 | 2.2455 | 2.2456 | 2.0964 | O6 | 4.6616 | 5.1820 | 5.4037 | 2.4457 | 1.2367 | 2.6403 | 3.1106 | 3.1110 | 3.3268 | C7 | 2.7249 | 3.6456 | 3.0890 | 2.2065 | 1.5688 | 2.6403 | 1.0991 | 1.0991 | 1.5417 | H8 | 3.2336 | 4.1960 | 3.3983 | 2.9722 | 2.2455 | 3.1106 | 1.0991 | 1.8080 | 2.2537 | H9 | 3.2337 | 4.1960 | 3.3987 | 2.9713 | 2.2456 | 3.1110 | 1.0991 | 1.8080 | 2.2537 | C10 | 1.3534 | 2.1286 | 2.1219 | 1.4899 | 2.0964 | 3.3268 | 1.5417 | 2.2537 | 2.2537 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | O4 | 126.189 | C1 | C10 | C7 | 140.416 | |
H2 | C1 | H3 | 119.083 | H2 | C1 | C10 | 120.811 | |
H3 | C1 | C10 | 120.106 | O4 | C5 | O6 | 127.443 | |
O4 | C5 | C7 | 92.369 | O4 | C10 | C7 | 93.395 | |
C5 | O4 | C10 | 89.492 | C5 | C7 | H8 | 113.463 | |
C5 | C7 | H9 | 113.473 | C5 | C7 | C10 | 84.744 | |
O6 | C5 | C7 | 140.187 | H8 | C7 | H9 | 110.668 | |
H8 | C7 | C10 | 116.162 | H9 | C7 | C10 | 116.159 |