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 | -152.364454 |
Energy at 298.15K | -152.368587 |
Nuclear repulsion energy | 68.913508 |
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' | 3492 | 3356 | 3.95 | |||
2 | A' | 3232 | 3107 | 11.47 | |||
3 | A' | 3191 | 3067 | 4.11 | |||
4 | A' | 3138 | 3016 | 4.87 | |||
5 | A' | 1688 | 1622 | 67.68 | |||
6 | A' | 1510 | 1452 | 14.71 | |||
7 | A' | 1399 | 1344 | 5.40 | |||
8 | A' | 1367 | 1314 | 8.75 | |||
9 | A' | 1099 | 1057 | 117.18 | |||
10 | A' | 946 | 909 | 46.67 | |||
11 | A' | 487 | 468 | 14.06 | |||
12 | A" | 1006 | 966 | 31.23 | |||
13 | A" | 872 | 839 | 79.42 | |||
14 | A" | 697 | 670 | 0.13 | |||
15 | A" | 456 | 438 | 155.88 |
A | B | C |
---|---|---|
1.97951 | 0.33568 | 0.28701 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.239 | -0.063 | 0.000 |
C2 | 0.000 | 0.450 | 0.000 |
O3 | -1.218 | -0.258 | 0.000 |
H4 | 1.432 | -1.136 | 0.000 |
H5 | 2.105 | 0.592 | 0.000 |
H6 | -0.197 | 1.519 | 0.000 |
H7 | -1.030 | -1.233 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3412 | 2.4651 | 1.0901 | 1.0860 | 2.1365 | 2.5530 | C2 | 1.3412 | 1.4088 | 2.1370 | 2.1098 | 1.0869 | 1.9734 | O3 | 2.4651 | 1.4088 | 2.7921 | 3.4302 | 2.0493 | 0.9938 | H4 | 1.0901 | 2.1370 | 2.7921 | 1.8549 | 3.1148 | 2.4639 | H5 | 1.0860 | 2.1098 | 3.4302 | 1.8549 | 2.4811 | 3.6278 | H6 | 2.1365 | 1.0869 | 2.0493 | 3.1148 | 2.4811 | 2.8757 | H7 | 2.5530 | 1.9734 | 0.9938 | 2.4639 | 3.6278 | 2.8757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.357 | C1 | C2 | H6 | 122.918 | |
C2 | C1 | H4 | 122.687 | C2 | C1 | H5 | 120.371 | |
C2 | O3 | H7 | 109.223 | O3 | C2 | H6 | 109.725 | |
H4 | C1 | H5 | 116.942 |