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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.650278 |
Energy at 298.15K | -192.657396 |
HF Energy | -191.979089 |
Nuclear repulsion energy | 124.552058 |
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 | 3891 | 3689 | 25.47 | |||
2 | A | 3286 | 3115 | 13.35 | |||
3 | A | 3271 | 3101 | 2.64 | |||
4 | A | 3191 | 3026 | 7.46 | |||
5 | A | 3181 | 3016 | 17.98 | |||
6 | A | 3178 | 3013 | 19.74 | |||
7 | A | 1551 | 1470 | 13.47 | |||
8 | A | 1493 | 1416 | 1.52 | |||
9 | A | 1453 | 1377 | 8.35 | |||
10 | A | 1340 | 1270 | 67.92 | |||
11 | A | 1267 | 1201 | 47.48 | |||
12 | A | 1231 | 1167 | 0.57 | |||
13 | A | 1226 | 1162 | 4.71 | |||
14 | A | 1175 | 1114 | 0.67 | |||
15 | A | 1121 | 1063 | 1.57 | |||
16 | A | 1106 | 1049 | 16.56 | |||
17 | A | 1017 | 964 | 12.47 | |||
18 | A | 967 | 917 | 26.97 | |||
19 | A | 866 | 821 | 9.39 | |||
20 | A | 842 | 799 | 8.75 | |||
21 | A | 782 | 741 | 4.85 | |||
22 | A | 429 | 407 | 27.91 | |||
23 | A | 422 | 400 | 3.64 | |||
24 | A | 354 | 336 | 108.10 |
A | B | C |
---|---|---|
0.55978 | 0.23167 | 0.19968 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.234 | -0.022 | 0.484 |
C2 | 0.911 | -0.738 | -0.143 |
C3 | 0.877 | 0.776 | -0.133 |
O4 | -1.460 | -0.114 | -0.193 |
H5 | -0.313 | -0.034 | 1.566 |
H6 | 1.619 | -1.242 | 0.500 |
H7 | 0.707 | -1.224 | -1.086 |
H8 | 1.558 | 1.304 | 0.521 |
H9 | 0.660 | 1.264 | -1.074 |
H10 | -1.876 | 0.750 | -0.135 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4887 | 1.5006 | 1.4033 | 1.0846 | 2.2185 | 2.1898 | 2.2290 | 2.2090 | 1.9169 | C2 | 1.4887 | 1.5150 | 2.4519 | 2.2164 | 1.0808 | 1.0808 | 2.2424 | 2.2223 | 3.1590 | C3 | 1.5006 | 1.5150 | 2.5008 | 2.2264 | 2.2416 | 2.2222 | 1.0814 | 1.0816 | 2.7525 | O4 | 1.4033 | 2.4519 | 2.5008 | 2.1013 | 3.3515 | 2.5930 | 3.4091 | 2.6769 | 0.9602 | H5 | 1.0846 | 2.2164 | 2.2264 | 2.1013 | 2.5156 | 3.0806 | 2.5254 | 3.0979 | 2.4390 | H6 | 2.2185 | 1.0808 | 2.2416 | 3.3515 | 2.5156 | 1.8303 | 2.5462 | 3.1105 | 4.0723 | H7 | 2.1898 | 1.0808 | 2.2222 | 2.5930 | 3.0806 | 1.8303 | 3.1138 | 2.4881 | 3.3866 | H8 | 2.2290 | 2.2424 | 1.0814 | 3.4091 | 2.5254 | 2.5462 | 3.1138 | 1.8306 | 3.5389 | H9 | 2.2090 | 2.2223 | 1.0816 | 2.6769 | 3.0979 | 3.1105 | 2.4881 | 1.8306 | 2.7522 | H10 | 1.9169 | 3.1590 | 2.7525 | 0.9602 | 2.4390 | 4.0723 | 3.3866 | 3.5389 | 2.7522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.939 | C1 | C2 | H6 | 118.539 | |
C1 | C2 | H7 | 116.006 | C1 | C3 | C2 | 59.158 | |
C1 | C3 | H8 | 118.463 | C1 | C3 | H9 | 116.693 | |
C1 | O4 | H10 | 106.894 | C2 | C1 | C3 | 60.903 | |
C2 | C1 | O4 | 115.923 | C2 | C1 | H5 | 118.080 | |
C2 | C3 | H8 | 118.496 | C2 | C3 | H9 | 116.723 | |
C3 | C1 | O4 | 118.859 | C3 | C1 | H5 | 118.006 | |
C3 | C2 | H6 | 118.466 | C3 | C2 | H7 | 116.763 | |
O4 | C1 | H5 | 114.648 | H6 | C2 | H7 | 115.709 | |
H8 | C3 | H9 | 115.632 |