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 | -192.640857 |
Energy at 298.15K | -192.647949 |
HF Energy | -191.962036 |
Nuclear repulsion energy | 124.224869 |
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 | 3900 | 3721 | 24.74 | |||
2 | A | 3264 | 3114 | 15.90 | |||
3 | A | 3248 | 3099 | 3.06 | |||
4 | A | 3169 | 3023 | 5.95 | |||
5 | A | 3157 | 3013 | 14.16 | |||
6 | A | 3148 | 3004 | 32.24 | |||
7 | A | 1543 | 1472 | 14.81 | |||
8 | A | 1480 | 1412 | 1.89 | |||
9 | A | 1446 | 1380 | 4.96 | |||
10 | A | 1346 | 1284 | 89.35 | |||
11 | A | 1261 | 1203 | 36.26 | |||
12 | A | 1220 | 1164 | 0.80 | |||
13 | A | 1217 | 1162 | 5.39 | |||
14 | A | 1155 | 1102 | 0.52 | |||
15 | A | 1099 | 1049 | 2.37 | |||
16 | A | 1085 | 1035 | 16.54 | |||
17 | A | 1014 | 968 | 11.15 | |||
18 | A | 959 | 915 | 25.47 | |||
19 | A | 856 | 817 | 8.79 | |||
20 | A | 837 | 799 | 7.26 | |||
21 | A | 777 | 742 | 3.81 | |||
22 | A | 423 | 404 | 38.79 | |||
23 | A | 416 | 397 | 3.30 | |||
24 | A | 358 | 341 | 91.49 |
A | B | C |
---|---|---|
0.55478 | 0.23101 | 0.19898 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.239 | -0.020 | 0.487 |
C2 | 0.911 | -0.743 | -0.142 |
C3 | 0.880 | 0.779 | -0.135 |
O4 | -1.460 | -0.113 | -0.195 |
H5 | -0.313 | -0.029 | 1.574 |
H6 | 1.623 | -1.250 | 0.501 |
H7 | 0.698 | -1.231 | -1.087 |
H8 | 1.568 | 1.307 | 0.519 |
H9 | 0.660 | 1.266 | -1.079 |
H10 | -1.871 | 0.750 | -0.131 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4970 | 1.5090 | 1.4014 | 1.0898 | 2.2321 | 2.1964 | 2.2424 | 2.2178 | 1.9077 | C2 | 1.4970 | 1.5221 | 2.4535 | 2.2257 | 1.0853 | 1.0850 | 2.2519 | 2.2316 | 3.1578 | C3 | 1.5090 | 1.5221 | 2.5044 | 2.2353 | 2.2526 | 2.2315 | 1.0859 | 1.0858 | 2.7514 | O4 | 1.4014 | 2.4535 | 2.5044 | 2.1102 | 3.3589 | 2.5890 | 3.4194 | 2.6793 | 0.9587 | H5 | 1.0898 | 2.2257 | 2.2353 | 2.1102 | 2.5286 | 3.0907 | 2.5375 | 3.1095 | 2.4377 | H6 | 2.2321 | 1.0853 | 2.2526 | 3.3589 | 2.5286 | 1.8380 | 2.5583 | 3.1241 | 4.0760 | H7 | 2.1964 | 1.0850 | 2.2315 | 2.5890 | 3.0907 | 1.8380 | 3.1269 | 2.4979 | 3.3830 | H8 | 2.2424 | 2.2519 | 1.0859 | 3.4194 | 2.5375 | 2.5583 | 3.1269 | 1.8381 | 3.5439 | H9 | 2.2178 | 2.2316 | 1.0858 | 2.6793 | 3.1095 | 3.1241 | 2.4979 | 1.8381 | 2.7523 | H10 | 1.9077 | 3.1578 | 2.7514 | 0.9587 | 2.4377 | 4.0760 | 3.3830 | 3.5439 | 2.7523 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.969 | C1 | C2 | H6 | 118.757 | |
C1 | C2 | H7 | 115.641 | C1 | C3 | C2 | 59.192 | |
C1 | C3 | H8 | 118.667 | C1 | C3 | H9 | 116.510 | |
C1 | O4 | H10 | 106.353 | C2 | C1 | C3 | 60.839 | |
C2 | C1 | O4 | 115.631 | C2 | C1 | H5 | 117.867 | |
C2 | C3 | H8 | 118.457 | C2 | C3 | H9 | 116.692 | |
C3 | C1 | O4 | 118.705 | C3 | C1 | H5 | 117.760 | |
C3 | C2 | H6 | 118.560 | C3 | C2 | H7 | 116.734 | |
O4 | C1 | H5 | 115.219 | H6 | C2 | H7 | 115.744 | |
H8 | C3 | H9 | 115.649 |