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 | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.631753 |
Energy at 298.15K | |
HF Energy | -230.856318 |
Nuclear repulsion energy | 186.428027 |
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' | 3202 | 3014 | 30.70 | |||
2 | A' | 3187 | 3000 | 30.83 | |||
3 | A' | 3148 | 2963 | 13.14 | |||
4 | A' | 3116 | 2933 | 23.13 | |||
5 | A' | 3080 | 2899 | 50.26 | |||
6 | A' | 3064 | 2884 | 22.83 | |||
7 | A' | 1651 | 1554 | 0.81 | |||
8 | A' | 1634 | 1538 | 10.04 | |||
9 | A' | 1623 | 1528 | 4.47 | |||
10 | A' | 1612 | 1517 | 2.52 | |||
11 | A' | 1569 | 1477 | 2.24 | |||
12 | A' | 1522 | 1432 | 11.96 | |||
13 | A' | 1490 | 1403 | 23.86 | |||
14 | A' | 1418 | 1334 | 2.36 | |||
15 | A' | 1263 | 1189 | 24.70 | |||
16 | A' | 1185 | 1116 | 18.38 | |||
17 | A' | 1157 | 1089 | 91.21 | |||
18 | A' | 1057 | 995 | 0.66 | |||
19 | A' | 958 | 902 | 11.13 | |||
20 | A' | 934 | 879 | 11.19 | |||
21 | A' | 435 | 410 | 1.40 | |||
22 | A' | 416 | 392 | 3.57 | |||
23 | A' | 191 | 180 | 2.82 | |||
24 | A" | 3197 | 3010 | 50.92 | |||
25 | A" | 3167 | 2981 | 5.25 | |||
26 | A" | 3119 | 2936 | 65.49 | |||
27 | A" | 3092 | 2910 | 46.82 | |||
28 | A" | 1621 | 1526 | 7.99 | |||
29 | A" | 1611 | 1516 | 5.47 | |||
30 | A" | 1402 | 1320 | 0.06 | |||
31 | A" | 1343 | 1265 | 0.75 | |||
32 | A" | 1256 | 1182 | 4.14 | |||
33 | A" | 1211 | 1140 | 0.61 | |||
34 | A" | 973 | 916 | 2.17 | |||
35 | A" | 816 | 768 | 2.30 | |||
36 | A" | 249 | 234 | 0.03 | |||
37 | A" | 238 | 224 | 4.89 | |||
38 | A" | 125 | 118 | 3.92 | |||
39 | A" | 100 | 94 | 1.94 |
A | B | C |
---|---|---|
0.65952 | 0.06885 | 0.06540 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.412 | 0.491 | 0.000 |
O2 | -1.250 | -0.378 | 0.000 |
C3 | 0.000 | 0.362 | 0.000 |
C4 | 1.128 | -0.675 | 0.000 |
C5 | 2.519 | -0.004 | 0.000 |
H6 | -3.284 | -0.160 | 0.000 |
H7 | -2.438 | 1.131 | 0.889 |
H8 | -2.438 | 1.131 | -0.889 |
H9 | 0.071 | 1.004 | 0.887 |
H10 | 0.071 | 1.004 | -0.887 |
H11 | 1.007 | -1.308 | -0.881 |
H12 | 1.007 | -1.308 | 0.881 |
H13 | 2.643 | 0.624 | 0.886 |
H14 | 2.643 | 0.624 | -0.886 |
H15 | 3.311 | -0.755 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4508 | 2.4153 | 3.7267 | 4.9555 | 1.0883 | 1.0956 | 1.0956 | 2.6862 | 2.6862 | 3.9623 | 3.9623 | 5.1341 | 5.1341 | 5.8569 | O2 | 1.4508 | 1.4527 | 2.3963 | 3.7876 | 2.0452 | 2.1162 | 2.1162 | 2.1078 | 2.1078 | 2.5952 | 2.5952 | 4.1170 | 4.1170 | 4.5768 | C3 | 2.4153 | 1.4527 | 1.5319 | 2.5453 | 3.3250 | 2.7064 | 2.7064 | 1.0974 | 1.0974 | 2.1394 | 2.1394 | 2.8003 | 2.8003 | 3.4941 | C4 | 3.7267 | 2.3963 | 1.5319 | 1.5448 | 4.4413 | 4.0945 | 4.0945 | 2.1729 | 2.1729 | 1.0913 | 1.0913 | 2.1842 | 2.1842 | 2.1849 | C5 | 4.9555 | 3.7876 | 2.5453 | 1.5448 | 5.8047 | 5.1620 | 5.1620 | 2.7915 | 2.7915 | 2.1824 | 2.1824 | 1.0929 | 1.0929 | 1.0914 | H6 | 1.0883 | 2.0452 | 3.3250 | 4.4413 | 5.8047 | 1.7814 | 1.7814 | 3.6603 | 3.6603 | 4.5280 | 4.5280 | 6.0441 | 6.0441 | 6.6215 | H7 | 1.0956 | 2.1162 | 2.7064 | 4.0945 | 5.1620 | 1.7814 | 1.7775 | 2.5123 | 3.0766 | 4.5767 | 4.2207 | 5.1065 | 5.4061 | 6.1151 | H8 | 1.0956 | 2.1162 | 2.7064 | 4.0945 | 5.1620 | 1.7814 | 1.7775 | 3.0766 | 2.5123 | 4.2207 | 4.5767 | 5.4061 | 5.1065 | 6.1151 | H9 | 2.6862 | 2.1078 | 1.0974 | 2.1729 | 2.7915 | 3.6603 | 2.5123 | 3.0766 | 1.7743 | 3.0569 | 2.4936 | 2.6000 | 3.1470 | 3.7913 | H10 | 2.6862 | 2.1078 | 1.0974 | 2.1729 | 2.7915 | 3.6603 | 3.0766 | 2.5123 | 1.7743 | 2.4936 | 3.0569 | 3.1470 | 2.6000 | 3.7913 | H11 | 3.9623 | 2.5952 | 2.1394 | 1.0913 | 2.1824 | 4.5280 | 4.5767 | 4.2207 | 3.0569 | 2.4936 | 1.7620 | 3.0874 | 2.5318 | 2.5281 | H12 | 3.9623 | 2.5952 | 2.1394 | 1.0913 | 2.1824 | 4.5280 | 4.2207 | 4.5767 | 2.4936 | 3.0569 | 1.7620 | 2.5318 | 3.0874 | 2.5281 | H13 | 5.1341 | 4.1170 | 2.8003 | 2.1842 | 1.0929 | 6.0441 | 5.1065 | 5.4061 | 2.6000 | 3.1470 | 3.0874 | 2.5318 | 1.7718 | 1.7694 | H14 | 5.1341 | 4.1170 | 2.8003 | 2.1842 | 1.0929 | 6.0441 | 5.4061 | 5.1065 | 3.1470 | 2.6000 | 2.5318 | 3.0874 | 1.7718 | 1.7694 | H15 | 5.8569 | 4.5768 | 3.4941 | 2.1849 | 1.0914 | 6.6215 | 6.1151 | 6.1151 | 3.7913 | 3.7913 | 2.5281 | 2.5281 | 1.7694 | 1.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 112.581 | O2 | C1 | H6 | 106.433 | |
O2 | C1 | H7 | 111.653 | O2 | C1 | H8 | 111.653 | |
O2 | C3 | C4 | 106.785 | O2 | C3 | H9 | 110.722 | |
O2 | C3 | H10 | 110.722 | C3 | C4 | C5 | 111.636 | |
C3 | C4 | H11 | 108.117 | C3 | C4 | H12 | 108.117 | |
C4 | C3 | H9 | 110.375 | C4 | C3 | H10 | 110.375 | |
C4 | C5 | H13 | 110.628 | C4 | C5 | H14 | 110.628 | |
C4 | C5 | H15 | 110.774 | C5 | C4 | H11 | 110.583 | |
C5 | C4 | H12 | 110.583 | H6 | C1 | H7 | 109.313 | |
H6 | C1 | H8 | 109.313 | H7 | C1 | H8 | 108.428 | |
H9 | C3 | H10 | 107.882 | H11 | C4 | H12 | 107.668 | |
H13 | C5 | H14 | 108.310 | H13 | C5 | H15 | 108.203 | |
H14 | C5 | H15 | 108.203 |