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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -307.341981 |
Energy at 298.15K | -307.348667 |
HF Energy | -306.912424 |
Nuclear repulsion energy | 269.748519 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3211 | 3080 | 0.04 | |||
2 | A1 | 3172 | 3044 | 6.96 | |||
3 | A1 | 3014 | 2892 | 7.73 | |||
4 | A1 | 1717 | 1647 | 227.52 | |||
5 | A1 | 1677 | 1609 | 81.44 | |||
6 | A1 | 1442 | 1384 | 21.44 | |||
7 | A1 | 1426 | 1368 | 2.37 | |||
8 | A1 | 1195 | 1146 | 7.98 | |||
9 | A1 | 973 | 933 | 5.98 | |||
10 | A1 | 892 | 856 | 9.89 | |||
11 | A1 | 780 | 748 | 2.45 | |||
12 | A1 | 507 | 486 | 2.76 | |||
13 | A2 | 1220 | 1171 | 0.00 | |||
14 | A2 | 1026 | 985 | 0.00 | |||
15 | A2 | 763 | 732 | 0.00 | |||
16 | A2 | 368 | 353 | 0.00 | |||
17 | B1 | 3027 | 2905 | 3.45 | |||
18 | B1 | 1041 | 999 | 0.07 | |||
19 | B1 | 959 | 920 | 29.93 | |||
20 | B1 | 871 | 836 | 28.40 | |||
21 | B1 | 584 | 561 | 22.88 | |||
22 | B1 | 323 | 310 | 2.48 | |||
23 | B1 | 128 | 123 | 1.05 | |||
24 | B2 | 3209 | 3079 | 12.28 | |||
25 | B2 | 3172 | 3043 | 10.81 | |||
26 | B2 | 1656 | 1589 | 3.01 | |||
27 | B2 | 1431 | 1373 | 31.89 | |||
28 | B2 | 1391 | 1334 | 0.51 | |||
29 | B2 | 1288 | 1236 | 28.44 | |||
30 | B2 | 1143 | 1097 | 6.79 | |||
31 | B2 | 1002 | 961 | 5.80 | |||
32 | B2 | 577 | 554 | 1.22 | |||
33 | B2 | 455 | 436 | 13.25 |
A | B | C |
---|---|---|
0.17621 | 0.08965 | 0.06006 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.105 |
C2 | 0.000 | 0.000 | -1.814 |
C3 | 0.000 | 1.250 | 0.330 |
C4 | 0.000 | -1.250 | 0.330 |
C5 | 0.000 | 1.251 | -1.007 |
C6 | 0.000 | -1.251 | -1.007 |
O7 | 0.000 | 0.000 | 2.331 |
H8 | 0.000 | 2.167 | 0.902 |
H9 | 0.000 | -2.167 | 0.902 |
H10 | 0.000 | 2.187 | -1.550 |
H11 | 0.000 | -2.187 | -1.550 |
H12 | 0.864 | 0.000 | -2.488 |
H13 | -0.864 | 0.000 | -2.488 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9190 | 1.4710 | 1.4710 | 2.4546 | 2.4546 | 1.2258 | 2.1760 | 2.1760 | 3.4395 | 3.4395 | 3.6952 | 3.6952 | C2 | 2.9190 | 2.4817 | 2.4817 | 1.4886 | 1.4886 | 4.1448 | 3.4738 | 3.4738 | 2.2030 | 2.2030 | 1.0959 | 1.0959 | C3 | 1.4710 | 2.4817 | 2.5004 | 1.3368 | 2.8359 | 2.3594 | 1.0800 | 3.4642 | 2.1000 | 3.9175 | 3.2013 | 3.2013 | C4 | 1.4710 | 2.4817 | 2.5004 | 2.8359 | 1.3368 | 2.3594 | 3.4642 | 1.0800 | 3.9175 | 2.1000 | 3.2013 | 3.2013 | C5 | 2.4546 | 1.4886 | 1.3368 | 2.8359 | 2.5017 | 3.5645 | 2.1167 | 3.9141 | 1.0821 | 3.4804 | 2.1223 | 2.1223 | C6 | 2.4546 | 1.4886 | 2.8359 | 1.3368 | 2.5017 | 3.5645 | 3.9141 | 2.1167 | 3.4804 | 1.0821 | 2.1223 | 2.1223 | O7 | 1.2258 | 4.1448 | 2.3594 | 2.3594 | 3.5645 | 3.5645 | 2.5955 | 2.5955 | 4.4543 | 4.4543 | 4.8954 | 4.8954 | H8 | 2.1760 | 3.4738 | 1.0800 | 3.4642 | 2.1167 | 3.9141 | 2.5955 | 4.3330 | 2.4511 | 4.9961 | 4.1142 | 4.1142 | H9 | 2.1760 | 3.4738 | 3.4642 | 1.0800 | 3.9141 | 2.1167 | 2.5955 | 4.3330 | 4.9961 | 2.4511 | 4.1142 | 4.1142 | H10 | 3.4395 | 2.2030 | 2.1000 | 3.9175 | 1.0821 | 3.4804 | 4.4543 | 2.4511 | 4.9961 | 4.3741 | 2.5319 | 2.5319 | H11 | 3.4395 | 2.2030 | 3.9175 | 2.1000 | 3.4804 | 1.0821 | 4.4543 | 4.9961 | 2.4511 | 4.3741 | 2.5319 | 2.5319 | H12 | 3.6952 | 1.0959 | 3.2013 | 3.2013 | 2.1223 | 2.1223 | 4.8954 | 4.1142 | 4.1142 | 2.5319 | 2.5319 | 1.7287 | H13 | 3.6952 | 1.0959 | 3.2013 | 3.2013 | 2.1223 | 2.1223 | 4.8954 | 4.1142 | 4.1142 | 2.5319 | 2.5319 | 1.7287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 121.827 | C1 | C3 | H8 | 116.243 | |
C1 | C4 | C6 | 121.827 | C1 | C4 | H9 | 116.243 | |
C2 | C5 | C3 | 122.802 | C2 | C5 | H10 | 117.076 | |
C2 | C6 | C4 | 122.802 | C2 | C6 | H11 | 117.076 | |
C3 | C1 | C4 | 116.399 | C3 | C1 | O7 | 121.800 | |
C3 | C5 | H10 | 120.122 | C4 | C1 | O7 | 121.800 | |
C4 | C6 | H11 | 120.122 | C5 | C2 | C6 | 114.342 | |
C5 | C2 | H12 | 109.467 | C5 | C2 | H13 | 109.467 | |
C5 | C3 | H8 | 121.929 | C6 | C2 | H12 | 109.467 | |
C6 | C2 | H13 | 109.467 | C6 | C4 | H9 | 121.929 | |
H12 | C2 | H13 | 104.136 |