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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -192.554064 |
Energy at 298.15K | -192.560072 |
HF Energy | -191.960530 |
Nuclear repulsion energy | 119.119015 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3202 | 3030 | 7.46 | |||
2 | A1 | 3083 | 2918 | 6.39 | |||
3 | A1 | 1872 | 1772 | 117.55 | |||
4 | A1 | 1528 | 1446 | 21.40 | |||
5 | A1 | 1445 | 1367 | 11.41 | |||
6 | A1 | 1118 | 1058 | 0.03 | |||
7 | A1 | 819 | 775 | 0.38 | |||
8 | A1 | 385 | 364 | 1.15 | |||
9 | A2 | 3147 | 2979 | 0.00 | |||
10 | A2 | 1519 | 1438 | 0.00 | |||
11 | A2 | 926 | 876 | 0.00 | |||
12 | A2 | 68 | 64 | 0.00 | |||
13 | B1 | 3153 | 2985 | 20.48 | |||
14 | B1 | 1539 | 1456 | 21.53 | |||
15 | B1 | 1160 | 1098 | 2.72 | |||
16 | B1 | 495 | 469 | 0.65 | |||
17 | B1 | 142 | 134 | 0.00 | |||
18 | B2 | 3200 | 3029 | 8.62 | |||
19 | B2 | 3078 | 2913 | 1.83 | |||
20 | B2 | 1521 | 1439 | 0.33 | |||
21 | B2 | 1453 | 1375 | 66.11 | |||
22 | B2 | 1291 | 1221 | 58.11 | |||
23 | B2 | 933 | 883 | 2.33 | |||
24 | B2 | 545 | 516 | 17.32 |
A | B | C |
---|---|---|
0.33731 | 0.28320 | 0.16334 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.187 |
O2 | 0.000 | 0.000 | 1.402 |
C3 | 0.000 | 1.289 | -0.617 |
C4 | 0.000 | -1.289 | -0.617 |
H5 | 0.000 | 2.143 | 0.066 |
H6 | 0.000 | -2.143 | 0.066 |
H7 | 0.884 | 1.335 | -1.266 |
H8 | -0.884 | 1.335 | -1.266 |
H9 | -0.884 | -1.335 | -1.266 |
H10 | 0.884 | -1.335 | -1.266 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2150 | 1.5195 | 1.5195 | 2.1460 | 2.1460 | 2.1626 | 2.1626 | 2.1626 | 2.1626 | O2 | 1.2150 | 2.3958 | 2.3958 | 2.5252 | 2.5252 | 3.1121 | 3.1121 | 3.1121 | 3.1121 | C3 | 1.5195 | 2.3958 | 2.5784 | 1.0929 | 3.4990 | 1.0977 | 1.0977 | 2.8443 | 2.8443 | C4 | 1.5195 | 2.3958 | 2.5784 | 3.4990 | 1.0929 | 2.8443 | 2.8443 | 1.0977 | 1.0977 | H5 | 2.1460 | 2.5252 | 1.0929 | 3.4990 | 4.2851 | 1.7910 | 1.7910 | 3.8275 | 3.8275 | H6 | 2.1460 | 2.5252 | 3.4990 | 1.0929 | 4.2851 | 3.8275 | 3.8275 | 1.7910 | 1.7910 | H7 | 2.1626 | 3.1121 | 1.0977 | 2.8443 | 1.7910 | 3.8275 | 1.7677 | 3.2024 | 2.6703 | H8 | 2.1626 | 3.1121 | 1.0977 | 2.8443 | 1.7910 | 3.8275 | 1.7677 | 2.6703 | 3.2024 | H9 | 2.1626 | 3.1121 | 2.8443 | 1.0977 | 3.8275 | 1.7910 | 3.2024 | 2.6703 | 1.7677 | H10 | 2.1626 | 3.1121 | 2.8443 | 1.0977 | 3.8275 | 1.7910 | 2.6703 | 3.2024 | 1.7677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 109.373 | C1 | C3 | H7 | 110.403 | |
C1 | C3 | H8 | 110.403 | C1 | C4 | H6 | 109.373 | |
C1 | C4 | H9 | 110.403 | C1 | C4 | H10 | 110.403 | |
O2 | C1 | C3 | 121.961 | O2 | C1 | C4 | 121.961 | |
C3 | C1 | C4 | 116.078 | H5 | C3 | H7 | 109.686 | |
H5 | C3 | H8 | 109.686 | H6 | C4 | H9 | 109.686 | |
H6 | C4 | H10 | 109.686 | H7 | C3 | H8 | 107.262 | |
H9 | C4 | H10 | 107.262 |
Electronic state