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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -153.899741 |
Energy at 298.15K | |
HF Energy | -153.460489 |
Nuclear repulsion energy | 73.903783 |
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' | 3190 | 2993 | 20.37 | |||
2 | A' | 3109 | 2918 | 10.78 | |||
3 | A' | 3046 | 2858 | 20.79 | |||
4 | A' | 1558 | 1462 | 5.86 | |||
5 | A' | 1499 | 1407 | 16.86 | |||
6 | A' | 1474 | 1383 | 11.21 | |||
7 | A' | 1428 | 1340 | 4.82 | |||
8 | A' | 1148 | 1077 | 6.76 | |||
9 | A' | 1110 | 1042 | 16.31 | |||
10 | A' | 929 | 871 | 0.35 | |||
11 | A' | 438 | 411 | 6.25 | |||
12 | A" | 3201 | 3004 | 20.28 | |||
13 | A" | 3083 | 2892 | 10.11 | |||
14 | A" | 1548 | 1452 | 3.48 | |||
15 | A" | 1304 | 1224 | 0.73 | |||
16 | A" | 899 | 844 | 0.00 | |||
17 | A" | 272 | 255 | 7.30 | |||
18 | A" | 202i | 189i | 24.40 |
A | B | C |
---|---|---|
1.28634 | 0.32043 | 0.28359 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.056 | -0.569 | 0.000 |
C2 | 0.000 | 0.528 | 0.000 |
O3 | -1.310 | 0.051 | 0.000 |
H4 | 2.064 | -0.142 | 0.000 |
H5 | 0.945 | -1.199 | 0.886 |
H6 | 0.945 | -1.199 | -0.886 |
H7 | 0.097 | 1.186 | 0.878 |
H8 | 0.097 | 1.186 | -0.878 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5222 | 2.4455 | 1.0953 | 1.0932 | 1.0932 | 2.1835 | 2.1835 | C2 | 1.5222 | 1.3942 | 2.1702 | 2.1587 | 2.1587 | 1.1011 | 1.1011 | O3 | 2.4455 | 1.3942 | 3.3798 | 2.7260 | 2.7260 | 2.0091 | 2.0091 | H4 | 1.0953 | 2.1702 | 3.3798 | 1.7767 | 1.7767 | 2.5307 | 2.5307 | H5 | 1.0932 | 2.1587 | 2.7260 | 1.7767 | 1.7727 | 2.5306 | 3.0850 | H6 | 1.0932 | 2.1587 | 2.7260 | 1.7767 | 1.7727 | 3.0850 | 2.5306 | H7 | 2.1835 | 1.1011 | 2.0091 | 2.5307 | 2.5306 | 3.0850 | 1.7561 | H8 | 2.1835 | 1.1011 | 2.0091 | 2.5307 | 3.0850 | 2.5306 | 1.7561 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 113.897 | C1 | C2 | H7 | 111.674 | |
C1 | C2 | H8 | 111.674 | C2 | C1 | H4 | 110.968 | |
C2 | C1 | H5 | 110.175 | C2 | C1 | H6 | 110.175 | |
O3 | C2 | H7 | 106.659 | O3 | C2 | H8 | 106.659 | |
H4 | C1 | H5 | 108.555 | H4 | C1 | H6 | 108.555 | |
H5 | C1 | H6 | 108.347 | H7 | C2 | H8 | 105.770 |