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 | -303.614999 |
Energy at 298.15K | -303.621656 |
HF Energy | -302.545670 |
Nuclear repulsion energy | 194.345018 |
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' | 3171 | 2985 | 25.40 | |||
2 | A' | 3096 | 2914 | 46.20 | |||
3 | A' | 1544 | 1453 | 0.16 | |||
4 | A' | 1378 | 1297 | 0.10 | |||
5 | A' | 1269 | 1194 | 2.27 | |||
6 | A' | 1063 | 1000 | 35.39 | |||
7 | A' | 973 | 916 | 12.32 | |||
8 | A' | 950 | 894 | 3.94 | |||
9 | A' | 874 | 823 | 0.73 | |||
10 | A' | 728 | 685 | 1.57 | |||
11 | A' | 419 | 394 | 3.87 | |||
12 | A" | 3153 | 2968 | 0.72 | |||
13 | A" | 3085 | 2903 | 21.75 | |||
14 | A" | 1526 | 1436 | 0.58 | |||
15 | A" | 1380 | 1299 | 1.70 | |||
16 | A" | 1253 | 1180 | 0.01 | |||
17 | A" | 1179 | 1110 | 0.07 | |||
18 | A" | 1068 | 1006 | 3.02 | |||
19 | A" | 828 | 780 | 31.42 | |||
20 | A" | 748 | 704 | 4.65 | |||
21 | A" | 122 | 115 | 3.15 |
A | B | C |
---|---|---|
0.27712 | 0.25639 | 0.14934 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.555 | -1.042 | 0.000 |
O2 | 0.138 | -0.488 | 1.097 |
O3 | 0.138 | -0.488 | -1.097 |
C4 | 0.138 | 0.893 | 0.774 |
C5 | 0.138 | 0.893 | -0.774 |
H6 | 1.038 | 1.321 | 1.206 |
H7 | 1.038 | 1.321 | -1.206 |
H8 | -0.746 | 1.394 | 1.169 |
H9 | -0.746 | 1.394 | -1.169 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4105 | 1.4105 | 2.1962 | 2.1962 | 3.0945 | 3.0945 | 2.7080 | 2.7080 | O2 | 1.4105 | 2.1934 | 1.4190 | 2.3255 | 2.0242 | 3.0636 | 2.0808 | 3.0752 | O3 | 1.4105 | 2.1934 | 2.3255 | 1.4190 | 3.0636 | 2.0242 | 3.0752 | 2.0808 | C4 | 2.1962 | 1.4190 | 2.3255 | 1.5475 | 1.0863 | 2.2162 | 1.0901 | 2.1922 | C5 | 2.1962 | 2.3255 | 1.4190 | 1.5475 | 2.2162 | 1.0863 | 2.1922 | 1.0901 | H6 | 3.0945 | 2.0242 | 3.0636 | 1.0863 | 2.2162 | 2.4111 | 1.7863 | 2.9711 | H7 | 3.0945 | 3.0636 | 2.0242 | 2.2162 | 1.0863 | 2.4111 | 2.9711 | 1.7863 | H8 | 2.7080 | 2.0808 | 3.0752 | 1.0901 | 2.1922 | 1.7863 | 2.9711 | 2.3377 | H9 | 2.7080 | 3.0752 | 2.0808 | 2.1922 | 1.0901 | 2.9711 | 1.7863 | 2.3377 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 101.824 | O1 | O3 | C5 | 101.824 | |
O2 | O1 | O3 | 102.072 | O2 | C4 | C5 | 103.155 | |
O2 | C4 | H6 | 107.046 | O2 | C4 | H8 | 111.380 | |
O3 | C5 | C4 | 103.155 | O3 | C5 | H7 | 107.046 | |
O3 | C5 | H9 | 111.380 | C4 | C5 | H7 | 113.422 | |
C4 | C5 | H9 | 111.250 | C5 | C4 | H6 | 113.422 | |
C5 | C4 | H8 | 111.250 | H6 | C4 | H8 | 110.320 | |
H7 | C5 | H9 | 110.320 |