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 | -192.525509 |
Energy at 298.15K | -192.532574 |
HF Energy | -191.921436 |
Nuclear repulsion energy | 124.516673 |
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 | 3873 | 3627 | 23.03 | |||
2 | A | 3348 | 3135 | 9.03 | |||
3 | A | 3333 | 3122 | 2.56 | |||
4 | A | 3244 | 3038 | 4.43 | |||
5 | A | 3234 | 3028 | 9.49 | |||
6 | A | 3211 | 3007 | 33.08 | |||
7 | A | 1569 | 1470 | 12.93 | |||
8 | A | 1510 | 1414 | 1.03 | |||
9 | A | 1464 | 1371 | 11.81 | |||
10 | A | 1325 | 1241 | 61.38 | |||
11 | A | 1271 | 1190 | 58.08 | |||
12 | A | 1237 | 1158 | 0.34 | |||
13 | A | 1225 | 1147 | 9.09 | |||
14 | A | 1174 | 1099 | 0.78 | |||
15 | A | 1109 | 1039 | 8.10 | |||
16 | A | 1099 | 1029 | 15.09 | |||
17 | A | 1027 | 962 | 10.41 | |||
18 | A | 969 | 908 | 25.38 | |||
19 | A | 867 | 812 | 10.30 | |||
20 | A | 849 | 795 | 5.35 | |||
21 | A | 785 | 735 | 2.77 | |||
22 | A | 418 | 391 | 27.21 | |||
23 | A | 413 | 387 | 5.76 | |||
24 | A | 339 | 317 | 111.72 |
A | B | C |
---|---|---|
0.56132 | 0.23116 | 0.19951 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.234 | -0.013 | 0.484 |
C2 | 0.907 | -0.740 | -0.137 |
C3 | 0.884 | 0.771 | -0.139 |
O4 | -1.459 | -0.112 | -0.197 |
H5 | -0.303 | -0.017 | 1.568 |
H6 | 1.609 | -1.249 | 0.507 |
H7 | 0.695 | -1.233 | -1.074 |
H8 | 1.569 | 1.303 | 0.506 |
H9 | 0.668 | 1.252 | -1.081 |
H10 | -1.903 | 0.739 | -0.101 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4889 | 1.5009 | 1.4054 | 1.0856 | 2.2200 | 2.1862 | 2.2327 | 2.2056 | 1.9220 | C2 | 1.4889 | 1.5111 | 2.4490 | 2.2121 | 1.0799 | 1.0797 | 2.2416 | 2.2178 | 3.1761 | C3 | 1.5009 | 1.5111 | 2.5049 | 2.2227 | 2.2413 | 2.2189 | 1.0806 | 1.0804 | 2.7875 | O4 | 1.4054 | 2.4490 | 2.5049 | 2.1120 | 3.3475 | 2.5820 | 3.4160 | 2.6771 | 0.9652 | H5 | 1.0856 | 2.2121 | 2.2227 | 2.1120 | 2.5109 | 3.0748 | 2.5249 | 3.0933 | 2.4322 | H6 | 2.2200 | 1.0799 | 2.2413 | 3.3475 | 2.5109 | 1.8258 | 2.5526 | 3.1089 | 4.0820 | H7 | 2.1862 | 1.0797 | 2.2189 | 2.5820 | 3.0748 | 1.8258 | 3.1123 | 2.4847 | 3.4040 | H8 | 2.2327 | 2.2416 | 1.0806 | 3.4160 | 2.5249 | 2.5526 | 3.1123 | 1.8258 | 3.5696 | H9 | 2.2056 | 2.2178 | 1.0804 | 2.6771 | 3.0933 | 3.1089 | 2.4847 | 1.8258 | 2.7985 | H10 | 1.9220 | 3.1761 | 2.7875 | 0.9652 | 2.4322 | 4.0820 | 3.4040 | 3.5696 | 2.7985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.036 | C1 | C2 | H6 | 118.720 | |
C1 | C2 | H7 | 115.752 | C1 | C3 | C2 | 59.247 | |
C1 | C3 | H8 | 118.835 | C1 | C3 | H9 | 116.457 | |
C1 | O4 | H10 | 106.869 | C2 | C1 | C3 | 60.717 | |
C2 | C1 | O4 | 115.566 | C2 | C1 | H5 | 117.604 | |
C2 | C3 | H8 | 118.813 | C2 | C3 | H9 | 116.720 | |
C3 | C1 | O4 | 119.021 | C3 | C1 | H5 | 117.589 | |
C3 | C2 | H6 | 118.825 | C3 | C2 | H7 | 116.859 | |
O4 | C1 | H5 | 115.358 | H6 | C2 | H7 | 115.434 | |
H8 | C3 | H9 | 115.326 |