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 | -152.359446 |
Energy at 298.15K | -152.363589 |
Nuclear repulsion energy | 69.027143 |
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' | 3530 | 3432 | 2.86 | |||
2 | A' | 3243 | 3153 | 11.17 | |||
3 | A' | 3200 | 3111 | 4.40 | |||
4 | A' | 3150 | 3062 | 5.03 | |||
5 | A' | 1707 | 1660 | 60.99 | |||
6 | A' | 1516 | 1474 | 14.32 | |||
7 | A' | 1406 | 1367 | 7.01 | |||
8 | A' | 1374 | 1336 | 7.03 | |||
9 | A' | 1106 | 1075 | 123.37 | |||
10 | A' | 954 | 927 | 47.04 | |||
11 | A' | 490 | 476 | 13.98 | |||
12 | A" | 1011 | 983 | 29.42 | |||
13 | A" | 887 | 863 | 79.53 | |||
14 | A" | 702 | 683 | 0.03 | |||
15 | A" | 444 | 432 | 158.62 |
A | B | C |
---|---|---|
1.98529 | 0.33688 | 0.28801 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.237 | -0.063 | 0.000 |
C2 | 0.000 | 0.449 | 0.000 |
O3 | -1.216 | -0.257 | 0.000 |
H4 | 1.430 | -1.135 | 0.000 |
H5 | 2.103 | 0.592 | 0.000 |
H6 | -0.195 | 1.518 | 0.000 |
H7 | -1.032 | -1.232 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3384 | 2.4602 | 1.0896 | 1.0855 | 2.1326 | 2.5517 | C2 | 1.3384 | 1.4061 | 2.1342 | 2.1074 | 1.0865 | 1.9719 | O3 | 2.4602 | 1.4061 | 2.7878 | 3.4253 | 2.0479 | 0.9914 | H4 | 1.0896 | 2.1342 | 2.7878 | 1.8532 | 3.1112 | 2.4638 | H5 | 1.0855 | 2.1074 | 3.4253 | 1.8532 | 2.4771 | 3.6260 | H6 | 2.1326 | 1.0865 | 2.0479 | 3.1112 | 2.4771 | 2.8739 | H7 | 2.5517 | 1.9719 | 0.9914 | 2.4638 | 3.6260 | 2.8739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.360 | C1 | C2 | H6 | 122.817 | |
C2 | C1 | H4 | 122.715 | C2 | C1 | H5 | 120.423 | |
C2 | O3 | H7 | 109.452 | O3 | C2 | H6 | 109.823 | |
H4 | C1 | H5 | 116.862 |