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 | -231.717201 |
Energy at 298.15K | -231.726958 |
HF Energy | -230.948087 |
Nuclear repulsion energy | 184.281265 |
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 | 3716 | 3548 | ||||
2 | A | 3148 | 3006 | ||||
3 | A | 3132 | 2991 | ||||
4 | A | 3095 | 2955 | ||||
5 | A | 3086 | 2947 | ||||
6 | A | 3061 | 2922 | ||||
7 | A | 1558 | 1488 | ||||
8 | A | 1535 | 1465 | ||||
9 | A | 1462 | 1396 | ||||
10 | A | 1363 | 1301 | ||||
11 | A | 1291 | 1233 | ||||
12 | A | 1240 | 1184 | ||||
13 | A | 1168 | 1115 | ||||
14 | A | 1107 | 1057 | ||||
15 | A | 1002 | 956 | ||||
16 | A | 929 | 887 | ||||
17 | A | 773 | 738 | ||||
18 | A | 616 | 588 | ||||
19 | A | 467 | 446 | ||||
20 | A | 203 | 194 | ||||
21 | A | 3132 | 2990 | ||||
22 | A | 3056 | 2918 | ||||
23 | A | 1521 | 1452 | ||||
24 | A | 1326 | 1266 | ||||
25 | A | 1277 | 1219 | ||||
26 | A | 1264 | 1207 | ||||
27 | A | 1205 | 1151 | ||||
28 | A | 1062 | 1014 | ||||
29 | A | 956 | 912 | ||||
30 | A | 939 | 897 | ||||
31 | A | 806 | 769 | ||||
32 | A | 399 | 381 | ||||
33 | A | 318 | 304 |
A | B | C |
---|---|---|
0.33848 | 0.14178 | 0.11357 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.109 | 0.659 | 0.000 |
C2 | 0.109 | -0.452 | 1.080 |
C3 | 0.109 | -0.452 | -1.080 |
C4 | 0.696 | -1.399 | 0.000 |
O5 | -0.887 | 1.665 | 0.000 |
H6 | 1.067 | 1.195 | 0.000 |
H7 | 0.666 | -0.283 | 2.009 |
H8 | -0.925 | -0.736 | 1.329 |
H9 | 0.666 | -0.283 | -2.009 |
H10 | -0.925 | -0.736 | -1.329 |
H11 | 1.793 | -1.376 | 0.000 |
H12 | 0.366 | -2.445 | 0.000 |
H13 | -1.748 | 1.209 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5487 | 1.5487 | 2.1401 | 1.4155 | 1.0983 | 2.2882 | 2.1865 | 2.2882 | 2.1865 | 2.6416 | 3.1141 | 1.9365 | C2 | 1.5487 | 2.1592 | 1.5518 | 2.5762 | 2.1900 | 1.0971 | 1.1009 | 3.1434 | 2.6367 | 2.2039 | 2.2812 | 2.7148 | C3 | 1.5487 | 2.1592 | 1.5518 | 2.5762 | 2.1900 | 3.1434 | 2.6367 | 1.0971 | 1.1009 | 2.2039 | 2.2812 | 2.7148 | C4 | 2.1401 | 1.5518 | 1.5518 | 3.4488 | 2.6210 | 2.2988 | 2.1986 | 2.2988 | 2.1986 | 1.0977 | 1.0962 | 3.5741 | O5 | 1.4155 | 2.5762 | 2.5762 | 3.4488 | 2.0097 | 3.2008 | 2.7445 | 3.2008 | 2.7445 | 4.0535 | 4.2963 | 0.9744 | H6 | 1.0983 | 2.1900 | 2.1900 | 2.6210 | 2.0097 | 2.5267 | 3.0765 | 2.5267 | 3.0765 | 2.6720 | 3.7068 | 2.8151 | H7 | 2.2882 | 1.0971 | 3.1434 | 2.2988 | 3.2008 | 2.5267 | 1.7888 | 4.0188 | 3.7261 | 2.5500 | 2.9665 | 3.4774 | H8 | 2.1865 | 1.1009 | 2.6367 | 2.1986 | 2.7445 | 3.0765 | 1.7888 | 3.7261 | 2.6586 | 3.0928 | 2.5206 | 2.4952 | H9 | 2.2882 | 3.1434 | 1.0971 | 2.2988 | 3.2008 | 2.5267 | 4.0188 | 3.7261 | 1.7888 | 2.5500 | 2.9665 | 3.4774 | H10 | 2.1865 | 2.6367 | 1.1009 | 2.1986 | 2.7445 | 3.0765 | 3.7261 | 2.6586 | 1.7888 | 3.0928 | 2.5206 | 2.4952 | H11 | 2.6416 | 2.2039 | 2.2039 | 1.0977 | 4.0535 | 2.6720 | 2.5500 | 3.0928 | 2.5500 | 3.0928 | 1.7829 | 4.3843 | H12 | 3.1141 | 2.2812 | 2.2812 | 1.0962 | 4.2963 | 3.7068 | 2.9665 | 2.5206 | 2.9665 | 2.5206 | 1.7829 | 4.2209 | H13 | 1.9365 | 2.7148 | 2.7148 | 3.5741 | 0.9744 | 2.8151 | 3.4774 | 2.4952 | 3.4774 | 2.4952 | 4.3843 | 4.2209 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 87.300 | C1 | C2 | H7 | 118.729 | |
C1 | C2 | H8 | 110.070 | C1 | C3 | C4 | 87.300 | |
C1 | C3 | H9 | 118.729 | C1 | C3 | H10 | 110.070 | |
C1 | O5 | H13 | 106.789 | C2 | C1 | C3 | 88.388 | |
C2 | C1 | O5 | 120.641 | C2 | C1 | H6 | 110.500 | |
C2 | C4 | C3 | 88.168 | C2 | C4 | H11 | 111.423 | |
C2 | C4 | H12 | 117.942 | C3 | C1 | O5 | 120.641 | |
C3 | C1 | H6 | 110.500 | C3 | C4 | H11 | 111.423 | |
C3 | C4 | H12 | 117.942 | C4 | C2 | H7 | 119.421 | |
C4 | C2 | H8 | 110.814 | C4 | C3 | H9 | 119.421 | |
C4 | C3 | H10 | 110.814 | O5 | C1 | H6 | 105.459 | |
H7 | C2 | H8 | 108.941 | H9 | C3 | H10 | 108.941 | |
H11 | C4 | H12 | 108.719 |