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 | -271.626883 |
Energy at 298.15K | -271.639805 |
HF Energy | -271.270289 |
Nuclear repulsion energy | 260.506901 |
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' | 3112 | 2985 | 34.36 | |||
2 | A' | 3097 | 2971 | 63.61 | |||
3 | A' | 3085 | 2960 | 36.96 | |||
4 | A' | 3047 | 2923 | 15.02 | |||
5 | A' | 3034 | 2911 | 23.86 | |||
6 | A' | 2979 | 2858 | 98.57 | |||
7 | A' | 1520 | 1458 | 3.58 | |||
8 | A' | 1505 | 1444 | 5.38 | |||
9 | A' | 1496 | 1435 | 6.30 | |||
10 | A' | 1427 | 1369 | 5.70 | |||
11 | A' | 1389 | 1333 | 1.66 | |||
12 | A' | 1335 | 1281 | 4.77 | |||
13 | A' | 1294 | 1241 | 5.03 | |||
14 | A' | 1189 | 1141 | 2.84 | |||
15 | A' | 1058 | 1015 | 7.35 | |||
16 | A' | 1029 | 987 | 10.09 | |||
17 | A' | 891 | 855 | 22.00 | |||
18 | A' | 871 | 836 | 4.57 | |||
19 | A' | 831 | 797 | 2.59 | |||
20 | A' | 566 | 543 | 3.84 | |||
21 | A' | 437 | 419 | 1.62 | |||
22 | A' | 401 | 385 | 4.00 | |||
23 | A' | 249 | 239 | 3.60 | |||
24 | A" | 3110 | 2983 | 47.54 | |||
25 | A" | 3090 | 2965 | 35.18 | |||
26 | A" | 3047 | 2924 | 32.21 | |||
27 | A" | 2973 | 2853 | 21.46 | |||
28 | A" | 1507 | 1446 | 0.73 | |||
29 | A" | 1486 | 1426 | 2.22 | |||
30 | A" | 1401 | 1344 | 5.29 | |||
31 | A" | 1385 | 1329 | 0.74 | |||
32 | A" | 1367 | 1311 | 0.03 | |||
33 | A" | 1312 | 1259 | 7.01 | |||
34 | A" | 1233 | 1183 | 36.12 | |||
35 | A" | 1200 | 1151 | 0.01 | |||
36 | A" | 1123 | 1077 | 72.14 | |||
37 | A" | 1071 | 1028 | 17.33 | |||
38 | A" | 990 | 950 | 3.27 | |||
39 | A" | 893 | 856 | 0.67 | |||
40 | A" | 825 | 791 | 1.04 | |||
41 | A" | 464 | 446 | 0.01 | |||
42 | A" | 239 | 229 | 0.33 |
A | B | C |
---|---|---|
0.15643 | 0.15074 | 0.08699 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.667 | -1.259 | 0.000 |
C2 | 0.629 | 1.318 | 0.000 |
H3 | 1.696 | 1.076 | 0.000 |
H4 | 0.552 | 2.405 | 0.000 |
C5 | -0.021 | 0.728 | 1.252 |
C6 | -0.021 | 0.728 | -1.252 |
C7 | -0.021 | -0.792 | -1.175 |
C8 | -0.021 | -0.792 | 1.175 |
H9 | 0.505 | 1.050 | 2.152 |
H10 | 0.505 | 1.050 | -2.152 |
H11 | -1.053 | 1.076 | 1.332 |
H12 | -1.053 | 1.076 | -1.332 |
H13 | 1.012 | -1.166 | -1.200 |
H14 | 1.012 | -1.166 | 1.200 |
H15 | -0.560 | -1.232 | -2.011 |
H16 | -0.560 | -1.232 | 2.011 |
O1 | C2 | H3 | H4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.8844 | 3.3215 | 3.8614 | 2.4362 | 2.4362 | 1.4197 | 1.4197 | 3.3670 | 3.3670 | 2.7159 | 2.7159 | 2.0659 | 2.0659 | 2.0139 | 2.0139 | C2 | 2.8844 | 1.0938 | 1.0900 | 1.5287 | 1.5287 | 2.5009 | 2.5009 | 2.1726 | 2.1726 | 2.1594 | 2.1594 | 2.7851 | 2.7851 | 3.4585 | 3.4585 | H3 | 3.3215 | 1.0938 | 1.7538 | 2.1528 | 2.1528 | 2.7957 | 2.7957 | 2.4600 | 2.4600 | 3.0546 | 3.0546 | 2.6332 | 2.6332 | 3.8027 | 3.8027 | H4 | 3.8614 | 1.0900 | 1.7538 | 2.1693 | 2.1693 | 3.4540 | 3.4540 | 2.5441 | 2.5441 | 2.4733 | 2.4733 | 3.7954 | 3.7954 | 4.3024 | 4.3024 | C5 | 2.4362 | 1.5287 | 2.1528 | 2.1693 | 2.5037 | 2.8638 | 1.5226 | 1.0913 | 3.4596 | 1.0918 | 2.8042 | 3.2665 | 2.1585 | 3.8446 | 2.1707 | C6 | 2.4362 | 1.5287 | 2.1528 | 2.1693 | 2.5037 | 1.5226 | 2.8638 | 3.4596 | 1.0913 | 2.8042 | 1.0918 | 2.1585 | 3.2665 | 2.1707 | 3.8446 | C7 | 1.4197 | 2.5009 | 2.7957 | 3.4540 | 2.8638 | 1.5226 | 2.3498 | 3.8393 | 2.1504 | 3.2924 | 2.1399 | 1.0989 | 2.6170 | 1.0880 | 3.2610 | C8 | 1.4197 | 2.5009 | 2.7957 | 3.4540 | 1.5226 | 2.8638 | 2.3498 | 2.1504 | 3.8393 | 2.1399 | 3.2924 | 2.6170 | 1.0989 | 3.2610 | 1.0880 | H9 | 3.3670 | 2.1726 | 2.4600 | 2.5441 | 1.0913 | 3.4596 | 3.8393 | 2.1504 | 4.3049 | 1.7608 | 3.8173 | 4.0507 | 2.4643 | 4.8658 | 2.5223 | H10 | 3.3670 | 2.1726 | 2.4600 | 2.5441 | 3.4596 | 1.0913 | 2.1504 | 3.8393 | 4.3049 | 3.8173 | 1.7608 | 2.4643 | 4.0507 | 2.5223 | 4.8658 | H11 | 2.7159 | 2.1594 | 3.0546 | 2.4733 | 1.0918 | 2.8042 | 3.2924 | 2.1399 | 1.7608 | 3.8173 | 2.6646 | 3.9629 | 3.0508 | 4.0923 | 2.4556 | H12 | 2.7159 | 2.1594 | 3.0546 | 2.4733 | 2.8042 | 1.0918 | 2.1399 | 3.2924 | 3.8173 | 1.7608 | 2.6646 | 3.0508 | 3.9629 | 2.4556 | 4.0923 | H13 | 2.0659 | 2.7851 | 2.6332 | 3.7954 | 3.2665 | 2.1585 | 1.0989 | 2.6170 | 4.0507 | 2.4643 | 3.9629 | 3.0508 | 2.4007 | 1.7704 | 3.5763 | H14 | 2.0659 | 2.7851 | 2.6332 | 3.7954 | 2.1585 | 3.2665 | 2.6170 | 1.0989 | 2.4643 | 4.0507 | 3.0508 | 3.9629 | 2.4007 | 3.5763 | 1.7704 | H15 | 2.0139 | 3.4585 | 3.8027 | 4.3024 | 3.8446 | 2.1707 | 1.0880 | 3.2610 | 4.8658 | 2.5223 | 4.0923 | 2.4556 | 1.7704 | 3.5763 | 4.0219 | H16 | 2.0139 | 3.4585 | 3.8027 | 4.3024 | 2.1707 | 3.8446 | 3.2610 | 1.0880 | 2.5223 | 4.8658 | 2.4556 | 4.0923 | 3.5763 | 1.7704 | 4.0219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C7 | C6 | 111.737 | O1 | C7 | H13 | 109.565 | |
O1 | C7 | H15 | 106.101 | O1 | C8 | C5 | 111.737 | |
O1 | C8 | H14 | 109.565 | O1 | C8 | H16 | 106.101 | |
C2 | C5 | C8 | 110.095 | C2 | C5 | H9 | 110.945 | |
C2 | C5 | H11 | 109.859 | C2 | C6 | C7 | 110.095 | |
C2 | C6 | H10 | 110.945 | C2 | C6 | H12 | 109.859 | |
H3 | C2 | H4 | 106.859 | H3 | C2 | C5 | 109.231 | |
H3 | C2 | C6 | 109.231 | H4 | C2 | C5 | 110.751 | |
H4 | C2 | C6 | 110.751 | C5 | C2 | C6 | 109.947 | |
C5 | C8 | H14 | 109.794 | C5 | C8 | H16 | 111.416 | |
C6 | C7 | H13 | 109.794 | C6 | C7 | H15 | 111.416 | |
C7 | O1 | C8 | 111.701 | C7 | C6 | H10 | 109.609 | |
C7 | C6 | H12 | 108.746 | C8 | C5 | H9 | 109.609 | |
C8 | C5 | H11 | 108.746 | H9 | C5 | H11 | 107.524 | |
H10 | C6 | H12 | 107.524 | H13 | C7 | H15 | 108.101 | |
H14 | C8 | H16 | 108.101 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.345 | |||
2 | C | -0.196 | |||
3 | H | 0.090 | |||
4 | H | 0.105 | |||
5 | C | -0.183 | |||
6 | C | -0.183 | |||
7 | C | 0.011 | |||
8 | C | 0.011 | |||
9 | H | 0.097 | |||
10 | H | 0.097 | |||
11 | H | 0.089 | |||
12 | H | 0.089 | |||
13 | H | 0.057 | |||
14 | H | 0.057 | |||
15 | H | 0.101 | |||
16 | H | 0.101 |
x | y | z | |
---|---|---|---|
x | 8.216 | 0.108 | 0.000 |
y | 0.108 | 8.972 | 0.000 |
z | 0.000 | 0.000 | 9.850 |
<r2> | 152.157 |
---|---|
(<r2>)1/2 | 12.335 |