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 | -345.593572 |
Energy at 298.15K | -345.602068 |
HF Energy | -345.187380 |
Nuclear repulsion energy | 296.604302 |
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 | 3176 | 3176 | 8.13 | |||
2 | A | 3124 | 3124 | 6.84 | |||
3 | A | 3095 | 3095 | 3.40 | |||
4 | A | 3057 | 3057 | 0.23 | |||
5 | A | 1791 | 1791 | 19.43 | |||
6 | A | 1492 | 1492 | 5.78 | |||
7 | A | 1489 | 1489 | 19.06 | |||
8 | A | 1476 | 1476 | 8.61 | |||
9 | A | 1400 | 1400 | 6.32 | |||
10 | A | 1282 | 1282 | 24.05 | |||
11 | A | 1151 | 1151 | 1.49 | |||
12 | A | 1085 | 1085 | 0.38 | |||
13 | A | 947 | 947 | 1.94 | |||
14 | A | 795 | 795 | 0.25 | |||
15 | A | 627 | 627 | 1.72 | |||
16 | A | 491 | 491 | 6.39 | |||
17 | A | 322 | 322 | 0.75 | |||
18 | A | 172 | 172 | 0.04 | |||
19 | A | 145 | 145 | 0.88 | |||
20 | A | 63 | 63 | 7.06 | |||
21 | B | 3176 | 3176 | 8.60 | |||
22 | B | 3166 | 3166 | 6.72 | |||
23 | B | 3124 | 3124 | 1.07 | |||
24 | B | 3057 | 3057 | 3.98 | |||
25 | B | 1767 | 1767 | 283.44 | |||
26 | B | 1488 | 1488 | 1.10 | |||
27 | B | 1481 | 1481 | 27.95 | |||
28 | B | 1399 | 1399 | 91.27 | |||
29 | B | 1265 | 1265 | 114.26 | |||
30 | B | 1200 | 1200 | 151.29 | |||
31 | B | 1070 | 1070 | 7.27 | |||
32 | B | 1006 | 1006 | 0.68 | |||
33 | B | 903 | 903 | 23.07 | |||
34 | B | 807 | 807 | 9.29 | |||
35 | B | 550 | 550 | 26.45 | |||
36 | B | 500 | 500 | 1.20 | |||
37 | B | 415 | 415 | 1.25 | |||
38 | B | 173 | 173 | 0.29 | |||
39 | B | 53 | 53 | 10.68 |
A | B | C |
---|---|---|
0.13724 | 0.06578 | 0.05179 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.017 |
C2 | 0.000 | 1.230 | 0.103 |
C3 | 0.000 | -1.230 | 0.103 |
C4 | -1.359 | 1.751 | -0.297 |
C5 | 1.359 | -1.751 | -0.297 |
O6 | 1.041 | 1.705 | -0.297 |
O7 | -1.041 | -1.705 | -0.297 |
H8 | -0.899 | -0.032 | 1.632 |
H9 | 0.899 | 0.032 | 1.632 |
H10 | -1.255 | 2.508 | -1.072 |
H11 | -1.983 | 0.923 | -0.644 |
H12 | -1.854 | 2.183 | 0.577 |
H13 | 1.255 | -2.508 | -1.072 |
H14 | 1.983 | -0.923 | -0.644 |
H15 | 1.854 | -2.183 | 0.577 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5323 | 1.5323 | 2.5764 | 2.5764 | 2.3910 | 2.3910 | 1.0899 | 1.0899 | 3.4969 | 2.7459 | 2.8974 | 3.4969 | 2.7459 | 2.8974 | C2 | 1.5323 | 2.4607 | 1.5092 | 3.3005 | 1.2122 | 3.1401 | 2.1772 | 2.1402 | 2.1424 | 2.1410 | 2.1374 | 4.1150 | 3.0209 | 3.9130 | C3 | 1.5323 | 2.4607 | 3.3005 | 1.5092 | 3.1401 | 1.2122 | 2.1402 | 2.1772 | 4.1150 | 3.0209 | 3.9130 | 2.1424 | 2.1410 | 2.1374 | C4 | 2.5764 | 1.5092 | 3.3005 | 4.4323 | 2.4004 | 3.4702 | 2.6673 | 3.4311 | 1.0882 | 1.0929 | 1.0939 | 5.0568 | 4.2934 | 5.1535 | C5 | 2.5764 | 3.3005 | 1.5092 | 4.4323 | 3.4702 | 2.4004 | 3.4311 | 2.6673 | 5.0568 | 4.2934 | 5.1535 | 1.0882 | 1.0929 | 1.0939 | O6 | 2.3910 | 1.2122 | 3.1401 | 2.4004 | 3.4702 | 3.9954 | 3.2410 | 2.5574 | 2.5533 | 3.1424 | 3.0615 | 4.2890 | 2.8129 | 4.0671 | O7 | 2.3910 | 3.1401 | 1.2122 | 3.4702 | 2.4004 | 3.9954 | 2.5574 | 3.2410 | 4.2890 | 2.8129 | 4.0671 | 2.5533 | 3.1424 | 3.0615 | H8 | 1.0899 | 2.1772 | 2.1402 | 2.6673 | 3.4311 | 3.2410 | 2.5574 | 1.7987 | 3.7274 | 2.6960 | 2.6331 | 4.2523 | 3.7784 | 3.6488 | H9 | 1.0899 | 2.1402 | 2.1772 | 3.4311 | 2.6673 | 2.5574 | 3.2410 | 1.7987 | 4.2523 | 3.7784 | 3.6488 | 3.7274 | 2.6960 | 2.6331 | H10 | 3.4969 | 2.1424 | 4.1150 | 1.0882 | 5.0568 | 2.5533 | 4.2890 | 3.7274 | 4.2523 | 1.7957 | 1.7842 | 5.6094 | 4.7371 | 5.8645 | H11 | 2.7459 | 2.1410 | 3.0209 | 1.0929 | 4.2934 | 3.1424 | 2.8129 | 2.6960 | 3.7784 | 1.7957 | 1.7594 | 4.7371 | 4.3738 | 5.0848 | H12 | 2.8974 | 2.1374 | 3.9130 | 1.0939 | 5.1535 | 3.0615 | 4.0671 | 2.6331 | 3.6488 | 1.7842 | 1.7594 | 5.8645 | 5.0848 | 5.7277 | H13 | 3.4969 | 4.1150 | 2.1424 | 5.0568 | 1.0882 | 4.2890 | 2.5533 | 4.2523 | 3.7274 | 5.6094 | 4.7371 | 5.8645 | 1.7957 | 1.7842 | H14 | 2.7459 | 3.0209 | 2.1410 | 4.2934 | 1.0929 | 2.8129 | 3.1424 | 3.7784 | 2.6960 | 4.7371 | 4.3738 | 5.0848 | 1.7957 | 1.7594 | H15 | 2.8974 | 3.9130 | 2.1374 | 5.1535 | 1.0939 | 4.0671 | 3.0615 | 3.6488 | 2.6331 | 5.8645 | 5.0848 | 5.7277 | 1.7842 | 1.7594 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 115.789 | C1 | C2 | O6 | 120.750 | |
C1 | C3 | C5 | 115.789 | C1 | C3 | O7 | 120.750 | |
C2 | C1 | C3 | 106.828 | C2 | C1 | H8 | 111.136 | |
C2 | C1 | H9 | 108.227 | C2 | C4 | H10 | 110.082 | |
C2 | C4 | H11 | 109.692 | C2 | C4 | H12 | 109.350 | |
C3 | C1 | H8 | 108.227 | C3 | C1 | H9 | 111.136 | |
C3 | C5 | H13 | 110.082 | C3 | C5 | H14 | 109.692 | |
C3 | C5 | H15 | 109.350 | C4 | C2 | O6 | 123.406 | |
C5 | C3 | O7 | 123.406 | H8 | C1 | H9 | 111.212 | |
H10 | C4 | H11 | 110.832 | H10 | C4 | H12 | 109.694 | |
H11 | C4 | H12 | 107.134 | H13 | C5 | H14 | 110.832 | |
H13 | C5 | H15 | 109.694 | H14 | C5 | H15 | 107.134 |