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 | -304.353783 |
Energy at 298.15K | -304.358688 |
HF Energy | -303.484646 |
Nuclear repulsion energy | 217.442972 |
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 | 3130 | 0.77 | |||
2 | A | 3242 | 3043 | 0.65 | |||
3 | A | 3211 | 3014 | 0.36 | |||
4 | A | 3153 | 2960 | 1.24 | |||
5 | A | 2040 | 1915 | 383.50 | |||
6 | A | 1833 | 1720 | 222.00 | |||
7 | A | 1508 | 1415 | 13.29 | |||
8 | A | 1461 | 1372 | 2.29 | |||
9 | A | 1335 | 1253 | 104.64 | |||
10 | A | 1257 | 1180 | 0.57 | |||
11 | A | 1145 | 1075 | 1.16 | |||
12 | A | 1099 | 1031 | 208.63 | |||
13 | A | 1026 | 963 | 2.91 | |||
14 | A | 1019 | 956 | 4.32 | |||
15 | A | 950 | 891 | 111.33 | |||
16 | A | 849 | 797 | 14.67 | |||
17 | A | 846 | 794 | 62.86 | |||
18 | A | 750 | 704 | 0.24 | |||
19 | A | 694 | 651 | 1.57 | |||
20 | A | 542 | 509 | 4.49 | |||
21 | A | 525 | 493 | 4.79 | |||
22 | A | 447 | 419 | 3.58 | |||
23 | A | 323 | 303 | 0.89 | |||
24 | A | 129 | 122 | 0.78 |
A | B | C |
---|---|---|
0.40603 | 0.09269 | 0.07657 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.264 | -0.155 | -0.000 |
H2 | -2.685 | -1.153 | -0.000 |
H3 | -2.937 | 0.692 | -0.000 |
O4 | 0.043 | -0.967 | 0.000 |
C5 | 1.047 | -0.009 | 0.000 |
O6 | 2.222 | -0.187 | -0.000 |
C7 | 0.057 | 1.155 | 0.000 |
H8 | 0.095 | 1.779 | -0.896 |
H9 | 0.095 | 1.779 | 0.896 |
C10 | -0.955 | 0.033 | 0.000 |
C1 | H2 | H3 | O4 | C5 | O6 | C7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0831 | 1.0827 | 2.4451 | 3.3141 | 4.4857 | 2.6649 | 3.1791 | 3.1791 | 1.3227 | H2 | 1.0831 | 1.8628 | 2.7340 | 3.9034 | 5.0010 | 3.5839 | 4.1385 | 4.1384 | 2.0982 | H3 | 1.0827 | 1.8628 | 3.4109 | 4.0457 | 5.2336 | 3.0298 | 3.3431 | 3.3433 | 2.0893 | O4 | 2.4451 | 2.7340 | 3.4109 | 1.3879 | 2.3145 | 2.1218 | 2.8889 | 2.8886 | 1.4127 | C5 | 3.3141 | 3.9034 | 4.0457 | 1.3879 | 1.1881 | 1.5280 | 2.2151 | 2.2148 | 2.0022 | O6 | 4.4857 | 5.0010 | 5.2336 | 2.3145 | 1.1881 | 2.5470 | 3.0317 | 3.0317 | 3.1841 | C7 | 2.6649 | 3.5839 | 3.0298 | 2.1218 | 1.5280 | 2.5470 | 1.0925 | 1.0925 | 1.5100 | H8 | 3.1791 | 4.1385 | 3.3431 | 2.8889 | 2.2151 | 3.0317 | 1.0925 | 1.7916 | 2.2250 | H9 | 3.1791 | 4.1384 | 3.3433 | 2.8886 | 2.2148 | 3.0317 | 1.0925 | 1.7916 | 2.2247 | C10 | 1.3227 | 2.0982 | 2.0893 | 1.4127 | 2.0022 | 3.1841 | 1.5100 | 2.2250 | 2.2247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | O4 | 126.699 | C1 | C10 | C7 | 140.267 | |
H2 | C1 | H3 | 118.647 | H2 | C1 | C10 | 121.091 | |
H3 | C1 | C10 | 120.262 | O4 | C5 | O6 | 127.742 | |
O4 | C5 | C7 | 93.253 | O4 | C10 | C7 | 93.034 | |
C5 | O4 | C10 | 91.264 | C5 | C7 | H8 | 114.383 | |
C5 | C7 | H9 | 114.359 | C5 | C7 | C10 | 82.449 | |
O6 | C5 | C7 | 139.005 | H8 | C7 | H9 | 110.168 | |
H8 | C7 | C10 | 116.590 | H9 | C7 | C10 | 116.568 |