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 | -191.202198 |
Energy at 298.15K | -191.209249 |
HF Energy | -190.831536 |
Nuclear repulsion energy | 123.120993 |
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 | 3623 | 3371 | 1.41 | |||
2 | A | 3339 | 3107 | 8.58 | |||
3 | A | 3322 | 3091 | 2.01 | |||
4 | A | 3246 | 3020 | 4.11 | |||
5 | A | 3233 | 3009 | 8.81 | |||
6 | A | 3221 | 2997 | 28.93 | |||
7 | A | 1577 | 1468 | 5.62 | |||
8 | A | 1551 | 1443 | 4.67 | |||
9 | A | 1489 | 1385 | 2.95 | |||
10 | A | 1356 | 1261 | 73.72 | |||
11 | A | 1260 | 1173 | 0.75 | |||
12 | A | 1231 | 1145 | 14.38 | |||
13 | A | 1222 | 1137 | 26.38 | |||
14 | A | 1210 | 1126 | 20.00 | |||
15 | A | 1172 | 1090 | 3.15 | |||
16 | A | 1150 | 1070 | 21.75 | |||
17 | A | 995 | 926 | 8.14 | |||
18 | A | 955 | 889 | 25.72 | |||
19 | A | 866 | 806 | 10.78 | |||
20 | A | 839 | 780 | 3.62 | |||
21 | A | 791 | 736 | 6.63 | |||
22 | A | 408 | 380 | 22.63 | |||
23 | A | 390 | 363 | 10.48 | |||
24 | A | 346 | 322 | 138.10 |
A | B | C |
---|---|---|
0.54821 | 0.22578 | 0.19506 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.228 | -0.009 | 0.500 |
C2 | 0.913 | -0.753 | -0.140 |
C3 | 0.898 | 0.779 | -0.145 |
O4 | -1.476 | -0.112 | -0.199 |
H5 | -0.289 | -0.007 | 1.581 |
H6 | 1.622 | -1.264 | 0.494 |
H7 | 0.673 | -1.240 | -1.073 |
H8 | 1.592 | 1.304 | 0.495 |
H9 | 0.673 | 1.255 | -1.088 |
H10 | -1.954 | 0.743 | -0.104 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5048 | 1.5188 | 1.4340 | 1.0832 | 2.2356 | 2.1911 | 2.2447 | 2.2213 | 1.9767 | C2 | 1.5048 | 1.5322 | 2.4741 | 2.2274 | 1.0798 | 1.0795 | 2.2575 | 2.2340 | 3.2336 | C3 | 1.5188 | 1.5322 | 2.5369 | 2.2381 | 2.2598 | 2.2336 | 1.0802 | 1.0803 | 2.8531 | O4 | 1.4340 | 2.4741 | 2.5369 | 2.1427 | 3.3773 | 2.5797 | 3.4500 | 2.6983 | 0.9837 | H5 | 1.0832 | 2.2274 | 2.2381 | 2.1427 | 2.5320 | 3.0804 | 2.5374 | 3.1061 | 2.4849 | H6 | 2.2356 | 1.0798 | 2.2598 | 3.3773 | 2.5320 | 1.8322 | 2.5682 | 3.1228 | 4.1438 | H7 | 2.1911 | 1.0795 | 2.2336 | 2.5797 | 3.0804 | 1.8322 | 3.1267 | 2.4956 | 3.4311 | H8 | 2.2447 | 2.2575 | 1.0802 | 3.4500 | 2.5374 | 2.5682 | 3.1267 | 1.8314 | 3.6401 | H9 | 2.2213 | 2.2340 | 1.0803 | 2.6983 | 3.1061 | 3.1228 | 2.4956 | 1.8314 | 2.8524 | H10 | 1.9767 | 3.2336 | 2.8531 | 0.9837 | 2.4849 | 4.1438 | 3.4311 | 3.6401 | 2.8524 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.005 | C1 | C2 | H6 | 118.841 | |
C1 | C2 | H7 | 114.965 | C1 | C3 | C2 | 59.102 | |
C1 | C3 | H8 | 118.488 | C1 | C3 | H9 | 116.422 | |
C1 | O4 | H10 | 108.239 | C2 | C1 | C3 | 60.893 | |
C2 | C1 | O4 | 114.658 | C2 | C1 | H5 | 117.864 | |
C2 | C3 | H8 | 118.544 | C2 | C3 | H9 | 116.480 | |
C3 | C1 | O4 | 118.413 | C3 | C1 | H5 | 117.691 | |
C3 | C2 | H6 | 118.775 | C3 | C2 | H7 | 116.494 | |
O4 | C1 | H5 | 115.987 | H6 | C2 | H7 | 116.091 | |
H8 | C3 | H9 | 115.916 |