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 | -193.068552 |
Energy at 298.15K | |
HF Energy | -192.801333 |
Nuclear repulsion energy | 120.699004 |
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' | 3836 | 3836 | 36.92 | |||
2 | A' | 3270 | 3270 | 6.73 | |||
3 | A' | 3169 | 3169 | 3.33 | |||
4 | A' | 3161 | 3161 | 12.72 | |||
5 | A' | 3059 | 3059 | 15.61 | |||
6 | A' | 1718 | 1718 | 150.97 | |||
7 | A' | 1506 | 1506 | 10.20 | |||
8 | A' | 1465 | 1465 | 1.73 | |||
9 | A' | 1424 | 1424 | 30.77 | |||
10 | A' | 1364 | 1364 | 21.84 | |||
11 | A' | 1207 | 1207 | 137.57 | |||
12 | A' | 1029 | 1029 | 35.54 | |||
13 | A' | 987 | 987 | 15.16 | |||
14 | A' | 868 | 868 | 6.24 | |||
15 | A' | 482 | 482 | 17.91 | |||
16 | A' | 411 | 411 | 1.59 | |||
17 | A" | 3116 | 3116 | 9.72 | |||
18 | A" | 1490 | 1490 | 7.89 | |||
19 | A" | 1078 | 1078 | 0.00 | |||
20 | A" | 821 | 821 | 68.90 | |||
21 | A" | 732 | 732 | 0.22 | |||
22 | A" | 506 | 506 | 1.40 | |||
23 | A" | 437 | 437 | 99.62 | |||
24 | A" | 188 | 188 | 1.27 |
A | B | C |
---|---|---|
0.33900 | 0.30447 | 0.16529 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.927 | -1.071 | 0.000 |
C2 | 0.000 | 0.096 | 0.000 |
C3 | 0.369 | 1.377 | 0.000 |
O4 | -1.302 | -0.320 | 0.000 |
H5 | 1.962 | -0.744 | 0.000 |
H6 | 0.750 | -1.691 | 0.878 |
H7 | 0.750 | -1.691 | -0.878 |
H8 | 1.412 | 1.643 | 0.000 |
H9 | -0.356 | 2.179 | 0.000 |
H10 | -1.883 | 0.447 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4908 | 2.5114 | 2.3526 | 1.0853 | 1.0895 | 1.0895 | 2.7575 | 3.4946 | 3.1939 | C2 | 1.4908 | 1.3334 | 1.3667 | 2.1347 | 2.1281 | 2.1281 | 2.0949 | 2.1133 | 1.9150 | C3 | 2.5114 | 1.3334 | 2.3816 | 2.6533 | 3.2146 | 3.2146 | 1.0767 | 1.0810 | 2.4363 | O4 | 2.3526 | 1.3667 | 2.3816 | 3.2917 | 2.6198 | 2.6198 | 3.3497 | 2.6719 | 0.9617 | H5 | 1.0853 | 2.1347 | 2.6533 | 3.2917 | 1.7713 | 1.7713 | 2.4501 | 3.7311 | 4.0252 | H6 | 1.0895 | 2.1281 | 3.2146 | 2.6198 | 1.7713 | 1.7559 | 3.5115 | 4.1203 | 3.5035 | H7 | 1.0895 | 2.1281 | 3.2146 | 2.6198 | 1.7713 | 1.7559 | 3.5115 | 4.1203 | 3.5035 | H8 | 2.7575 | 2.0949 | 1.0767 | 3.3497 | 2.4501 | 3.5115 | 3.5115 | 1.8478 | 3.5054 | H9 | 3.4946 | 2.1133 | 1.0810 | 2.6719 | 3.7311 | 4.1203 | 4.1203 | 1.8478 | 2.3090 | H10 | 3.1939 | 1.9150 | 2.4363 | 0.9617 | 4.0252 | 3.5035 | 3.5035 | 3.5054 | 2.3090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 125.464 | C1 | C2 | O4 | 110.759 | |
C2 | C1 | H5 | 110.938 | C2 | C1 | H6 | 110.153 | |
C2 | C1 | H7 | 110.153 | C2 | C3 | H8 | 120.368 | |
C2 | C3 | H9 | 121.814 | C2 | O4 | H10 | 109.432 | |
C3 | C2 | O4 | 123.777 | H5 | C1 | H6 | 109.070 | |
H5 | C1 | H7 | 109.070 | H6 | C1 | H7 | 107.375 | |
H8 | C3 | H9 | 117.818 |