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 | -305.783617 |
Energy at 298.15K | |
HF Energy | -304.806203 |
Nuclear repulsion energy | 241.733846 |
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 | 3205 | 2998 | 10.00 | |||
2 | A | 3197 | 2989 | 24.11 | |||
3 | A | 3185 | 2979 | 14.42 | |||
4 | A | 3126 | 2924 | 20.01 | |||
5 | A | 3119 | 2917 | 4.73 | |||
6 | A | 3109 | 2907 | 38.42 | |||
7 | A | 1940 | 1815 | 427.69 | |||
8 | A | 1566 | 1464 | 0.96 | |||
9 | A | 1531 | 1431 | 7.74 | |||
10 | A | 1499 | 1401 | 7.36 | |||
11 | A | 1452 | 1358 | 20.36 | |||
12 | A | 1385 | 1295 | 2.85 | |||
13 | A | 1348 | 1261 | 17.88 | |||
14 | A | 1302 | 1218 | 18.18 | |||
15 | A | 1249 | 1168 | 23.63 | |||
16 | A | 1233 | 1153 | 2.14 | |||
17 | A | 1222 | 1142 | 223.24 | |||
18 | A | 1128 | 1055 | 41.14 | |||
19 | A | 1117 | 1044 | 43.43 | |||
20 | A | 1035 | 968 | 11.01 | |||
21 | A | 963 | 900 | 4.16 | |||
22 | A | 924 | 864 | 11.53 | |||
23 | A | 906 | 847 | 16.53 | |||
24 | A | 831 | 777 | 4.81 | |||
25 | A | 703 | 657 | 5.98 | |||
26 | A | 651 | 609 | 3.95 | |||
27 | A | 540 | 505 | 4.61 | |||
28 | A | 510 | 477 | 4.26 | |||
29 | A | 219 | 205 | 2.95 | |||
30 | A | 149 | 139 | 0.47 |
A | B | C |
---|---|---|
0.24435 | 0.12077 | 0.08627 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.881 | -0.003 | 0.005 |
C2 | -0.028 | 1.203 | 0.178 |
C3 | -1.394 | 0.662 | -0.237 |
C4 | -1.257 | -0.814 | 0.141 |
O5 | 0.128 | -1.130 | -0.053 |
O6 | 2.068 | -0.025 | -0.074 |
H7 | 0.340 | 2.037 | -0.411 |
H8 | -0.007 | 1.487 | 1.232 |
H9 | -1.529 | 0.759 | -1.314 |
H10 | -2.231 | 1.141 | 0.266 |
H11 | -1.839 | -1.487 | -0.483 |
H12 | -1.511 | -0.983 | 1.189 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5206 | 2.3827 | 2.2909 | 1.3558 | 1.1903 | 2.1517 | 2.1250 | 2.8511 | 3.3258 | 3.1365 | 2.8432 | C2 | 1.5206 | 1.5264 | 2.3624 | 2.3493 | 2.4431 | 1.0858 | 1.0918 | 2.1621 | 2.2050 | 3.3093 | 2.8285 | C3 | 2.3827 | 1.5264 | 1.5300 | 2.3583 | 3.5338 | 2.2204 | 2.1823 | 1.0898 | 1.0874 | 2.2085 | 2.1804 | C4 | 2.2909 | 2.3624 | 1.5300 | 1.4341 | 3.4248 | 3.3149 | 2.8375 | 2.1600 | 2.1877 | 1.0862 | 1.0917 | O5 | 1.3558 | 2.3493 | 2.3583 | 1.4341 | 2.2325 | 3.1942 | 2.9184 | 2.8115 | 3.2897 | 2.0453 | 2.0617 | O6 | 1.1903 | 2.4431 | 3.5338 | 3.4248 | 2.2325 | 2.7119 | 2.8810 | 3.8851 | 4.4676 | 4.1919 | 3.9148 | H7 | 2.1517 | 1.0858 | 2.2204 | 3.3149 | 3.1942 | 2.7119 | 1.7669 | 2.4379 | 2.8059 | 4.1445 | 3.8874 | H8 | 2.1250 | 1.0918 | 2.1823 | 2.8375 | 2.9184 | 2.8810 | 1.7669 | 3.0542 | 2.4491 | 3.8915 | 2.8929 | H9 | 2.8511 | 2.1621 | 1.0898 | 2.1600 | 2.8115 | 3.8851 | 2.4379 | 3.0542 | 1.7707 | 2.4151 | 3.0498 | H10 | 3.3258 | 2.2050 | 1.0874 | 2.1877 | 3.2897 | 4.4676 | 2.8059 | 2.4491 | 1.7707 | 2.7606 | 2.4253 | H11 | 3.1365 | 3.3093 | 2.2085 | 1.0862 | 2.0453 | 4.1919 | 4.1445 | 3.8915 | 2.4151 | 2.7606 | 1.7764 | H12 | 2.8432 | 2.8285 | 2.1804 | 1.0917 | 2.0617 | 3.9148 | 3.8874 | 2.8929 | 3.0498 | 2.4253 | 1.7764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 102.883 | C1 | C2 | H7 | 110.171 | |
C1 | C2 | H8 | 107.736 | C1 | O5 | C4 | 110.362 | |
C2 | C1 | O5 | 109.383 | C2 | C1 | O6 | 128.224 | |
C2 | C3 | C4 | 101.239 | C2 | C3 | H9 | 110.351 | |
C2 | C3 | H10 | 113.993 | C3 | C2 | H7 | 115.389 | |
C3 | C2 | H8 | 111.857 | C3 | C4 | O5 | 105.383 | |
C3 | C4 | H11 | 114.089 | C3 | C4 | H12 | 111.447 | |
C4 | C3 | H9 | 109.934 | C4 | C3 | H10 | 112.305 | |
O5 | C1 | O6 | 122.393 | O5 | C4 | H11 | 107.687 | |
O5 | C4 | H12 | 108.669 | H7 | C2 | H8 | 108.469 | |
H9 | C3 | H10 | 108.831 | H11 | C4 | H12 | 109.309 |