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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -272.911350 |
Energy at 298.15K | -272.924445 |
HF Energy | -272.911350 |
Nuclear repulsion energy | 243.712147 |
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' | 3776 | 3727 | 18.41 | |||
2 | A' | 3036 | 2996 | 47.00 | |||
3 | A' | 2969 | 2931 | 74.49 | |||
4 | A' | 2964 | 2926 | 39.80 | |||
5 | A' | 2955 | 2916 | 24.19 | |||
6 | A' | 2941 | 2903 | 15.70 | |||
7 | A' | 2905 | 2867 | 56.61 | |||
8 | A' | 1493 | 1474 | 3.65 | |||
9 | A' | 1482 | 1463 | 4.99 | |||
10 | A' | 1472 | 1453 | 1.01 | |||
11 | A' | 1462 | 1443 | 0.42 | |||
12 | A' | 1458 | 1439 | 0.05 | |||
13 | A' | 1412 | 1394 | 6.88 | |||
14 | A' | 1382 | 1364 | 1.73 | |||
15 | A' | 1364 | 1346 | 0.16 | |||
16 | A' | 1329 | 1311 | 8.27 | |||
17 | A' | 1268 | 1252 | 13.92 | |||
18 | A' | 1210 | 1194 | 24.75 | |||
19 | A' | 1098 | 1084 | 2.23 | |||
20 | A' | 1047 | 1033 | 0.09 | |||
21 | A' | 1023 | 1010 | 64.23 | |||
22 | A' | 1001 | 988 | 45.31 | |||
23 | A' | 977 | 965 | 12.58 | |||
24 | A' | 879 | 867 | 4.37 | |||
25 | A' | 488 | 481 | 12.54 | |||
26 | A' | 358 | 353 | 0.06 | |||
27 | A' | 309 | 305 | 4.57 | |||
28 | A' | 131 | 129 | 1.38 | |||
29 | A" | 3030 | 2990 | 86.64 | |||
30 | A" | 3013 | 2974 | 55.86 | |||
31 | A" | 2988 | 2949 | 8.92 | |||
32 | A" | 2964 | 2925 | 2.23 | |||
33 | A" | 2931 | 2893 | 41.58 | |||
34 | A" | 1472 | 1453 | 6.88 | |||
35 | A" | 1309 | 1292 | 0.37 | |||
36 | A" | 1298 | 1281 | 1.01 | |||
37 | A" | 1271 | 1254 | 0.03 | |||
38 | A" | 1211 | 1195 | 0.09 | |||
39 | A" | 1160 | 1145 | 0.58 | |||
40 | A" | 973 | 960 | 0.64 | |||
41 | A" | 847 | 836 | 0.01 | |||
42 | A" | 759 | 749 | 0.14 | |||
43 | A" | 722 | 713 | 2.82 | |||
44 | A" | 240 | 237 | 21.66 | |||
45 | A" | 236 | 233 | 82.30 | |||
46 | A" | 139 | 137 | 2.03 | |||
47 | A" | 84 | 83 | 3.43 | |||
48 | A" | 67 | 66 | 1.81 |
A | B | C |
---|---|---|
0.52649 | 0.03783 | 0.03649 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.305 | -2.819 | 0.000 |
H2 | 2.196 | -3.186 | 0.000 |
C3 | 1.405 | -1.389 | 0.000 |
H4 | 1.954 | -1.040 | 0.890 |
H5 | 1.954 | -1.040 | -0.890 |
C6 | -0.000 | -0.805 | 0.000 |
H7 | -0.538 | -1.180 | -0.880 |
H8 | -0.538 | -1.180 | 0.880 |
C9 | 0.000 | 0.726 | 0.000 |
H10 | 0.549 | 1.094 | 0.879 |
H11 | 0.549 | 1.094 | -0.879 |
C12 | -1.409 | 1.328 | 0.000 |
H13 | -1.957 | 0.959 | 0.878 |
H14 | -1.957 | 0.959 | -0.878 |
C15 | -1.405 | 2.858 | 0.000 |
H16 | -0.888 | 3.250 | 0.884 |
H17 | -0.888 | 3.250 | -0.884 |
H18 | -2.422 | 3.264 | 0.000 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9635 | 1.4339 | 2.0926 | 2.0926 | 2.3997 | 2.6183 | 2.6183 | 3.7773 | 4.0814 | 4.0814 | 4.9558 | 5.0684 | 5.0684 | 6.2907 | 6.5137 | 6.5137 | 7.1340 | H2 | 0.9635 | 1.9638 | 2.3359 | 2.3359 | 3.2389 | 3.5029 | 3.5029 | 4.4859 | 4.6697 | 4.6697 | 5.7764 | 5.9332 | 5.9332 | 7.0353 | 7.1916 | 7.1916 | 7.9326 | C3 | 1.4339 | 1.9638 | 1.1023 | 1.1023 | 1.5211 | 2.1427 | 2.1427 | 2.5384 | 2.7694 | 2.7694 | 3.9107 | 4.1935 | 4.1935 | 5.0919 | 5.2496 | 5.2496 | 6.0241 | H4 | 2.0926 | 2.3359 | 1.1023 | 1.7793 | 2.1600 | 3.0597 | 2.4959 | 2.7796 | 2.5551 | 3.1073 | 4.2077 | 4.3925 | 4.7347 | 5.2216 | 5.1461 | 5.4432 | 6.2017 | H5 | 2.0926 | 2.3359 | 1.1023 | 1.7793 | 2.1600 | 2.4959 | 3.0597 | 2.7796 | 3.1073 | 2.5551 | 4.2077 | 4.7347 | 4.3925 | 5.2216 | 5.4432 | 5.1461 | 6.2017 | C6 | 2.3997 | 3.2389 | 1.5211 | 2.1600 | 2.1600 | 1.0975 | 1.0975 | 1.5311 | 2.1639 | 2.1639 | 2.5561 | 2.7775 | 2.7775 | 3.9236 | 4.2448 | 4.2448 | 4.7355 | H7 | 2.6183 | 3.5029 | 2.1427 | 3.0597 | 2.4959 | 1.0975 | 1.7604 | 2.1674 | 3.0739 | 2.5210 | 2.7971 | 3.1118 | 2.5678 | 4.2234 | 4.7820 | 4.4446 | 4.9070 | H8 | 2.6183 | 3.5029 | 2.1427 | 2.4959 | 3.0597 | 1.0975 | 1.7604 | 2.1674 | 2.5210 | 3.0739 | 2.7971 | 2.5678 | 3.1118 | 4.2234 | 4.4446 | 4.7820 | 4.9070 | C9 | 3.7773 | 4.4859 | 2.5384 | 2.7796 | 2.7796 | 1.5311 | 2.1674 | 2.1674 | 1.0996 | 1.0996 | 1.5321 | 2.1577 | 2.1577 | 2.5535 | 2.8185 | 2.8185 | 3.5083 | H10 | 4.0814 | 4.6697 | 2.7694 | 2.5551 | 3.1073 | 2.1639 | 3.0739 | 2.5210 | 1.0996 | 1.7573 | 2.1585 | 2.5097 | 3.0632 | 2.7747 | 2.5910 | 3.1338 | 3.7821 | H11 | 4.0814 | 4.6697 | 2.7694 | 3.1073 | 2.5551 | 2.1639 | 2.5210 | 3.0739 | 1.0996 | 1.7573 | 2.1585 | 3.0632 | 2.5097 | 2.7747 | 3.1338 | 2.5910 | 3.7821 | C12 | 4.9558 | 5.7764 | 3.9107 | 4.2077 | 4.2077 | 2.5561 | 2.7971 | 2.7971 | 1.5321 | 2.1585 | 2.1585 | 1.0984 | 1.0984 | 1.5307 | 2.1794 | 2.1794 | 2.1855 | H13 | 5.0684 | 5.9332 | 4.1935 | 4.3925 | 4.7347 | 2.7775 | 3.1118 | 2.5678 | 2.1577 | 2.5097 | 3.0632 | 1.0984 | 1.7554 | 2.1637 | 2.5281 | 3.0814 | 2.5097 | H14 | 5.0684 | 5.9332 | 4.1935 | 4.7347 | 4.3925 | 2.7775 | 2.5678 | 3.1118 | 2.1577 | 3.0632 | 2.5097 | 1.0984 | 1.7554 | 2.1637 | 3.0814 | 2.5281 | 2.5097 | C15 | 6.2907 | 7.0353 | 5.0919 | 5.2216 | 5.2216 | 3.9236 | 4.2234 | 4.2234 | 2.5535 | 2.7747 | 2.7747 | 1.5307 | 2.1637 | 2.1637 | 1.0964 | 1.0964 | 1.0951 | H16 | 6.5137 | 7.1916 | 5.2496 | 5.1461 | 5.4432 | 4.2448 | 4.7820 | 4.4446 | 2.8185 | 2.5910 | 3.1338 | 2.1794 | 2.5281 | 3.0814 | 1.0964 | 1.7683 | 1.7701 | H17 | 6.5137 | 7.1916 | 5.2496 | 5.4432 | 5.1461 | 4.2448 | 4.4446 | 4.7820 | 2.8185 | 3.1338 | 2.5910 | 2.1794 | 3.0814 | 2.5281 | 1.0964 | 1.7683 | 1.7701 | H18 | 7.1340 | 7.9326 | 6.0241 | 6.2017 | 6.2017 | 4.7355 | 4.9070 | 4.9070 | 3.5083 | 3.7821 | 3.7821 | 2.1855 | 2.5097 | 2.5097 | 1.0951 | 1.7701 | 1.7701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 110.450 | O1 | C3 | H5 | 110.450 | |
O1 | C3 | C6 | 108.894 | H2 | O1 | C3 | 108.849 | |
C3 | C6 | H7 | 108.586 | C3 | C6 | H8 | 108.586 | |
C3 | C6 | C9 | 112.946 | H4 | C3 | H5 | 107.373 | |
H4 | C3 | C6 | 109.831 | H5 | C3 | C6 | 109.831 | |
C6 | C9 | H10 | 109.531 | C6 | C9 | H11 | 109.531 | |
C6 | C9 | C12 | 113.314 | H7 | C6 | H8 | 106.602 | |
H7 | C6 | C9 | 109.953 | H8 | C6 | C9 | 109.953 | |
C9 | C12 | H13 | 109.065 | C9 | C12 | H14 | 109.065 | |
C9 | C12 | C15 | 113.138 | H10 | C9 | H11 | 106.049 | |
H10 | C9 | C12 | 109.079 | H11 | C9 | C12 | 109.079 | |
C12 | C15 | H16 | 111.019 | C12 | C15 | H17 | 111.019 | |
C12 | C15 | H18 | 111.683 | H13 | C12 | H14 | 106.037 | |
H13 | C12 | C15 | 109.644 | H14 | C12 | C15 | 109.644 | |
H16 | C15 | H17 | 107.507 | H16 | C15 | H18 | 107.714 | |
H17 | C15 | H18 | 107.714 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.586 | |||
2 | H | 0.203 | |||
3 | C | 0.014 | |||
4 | H | 0.110 | |||
5 | H | 0.110 | |||
6 | C | -0.045 | |||
7 | H | 0.117 | |||
8 | H | 0.117 | |||
9 | C | -0.311 | |||
10 | H | 0.132 | |||
11 | H | 0.132 | |||
12 | C | -0.105 | |||
13 | H | 0.119 | |||
14 | H | 0.119 | |||
15 | C | -0.486 | |||
16 | H | 0.124 | |||
17 | H | 0.124 | |||
18 | H | 0.114 |
x | y | z | Total | |
---|---|---|---|---|
1.137 | 0.880 | 0.000 | 1.437 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.670 | -1.365 | 0.000 |
y | -1.365 | 12.315 | 0.000 |
z | 0.000 | 0.000 | 9.128 |
<r2> | 303.685 |
---|---|
(<r2>)1/2 | 17.427 |