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 | -191.705233 |
Energy at 298.15K | -191.709345 |
HF Energy | -191.503323 |
Nuclear repulsion energy | 108.439384 |
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 | 3164 | 3009 | 1.07 | |||
2 | A1 | 1915 | 1821 | 316.29 | |||
3 | A1 | 1464 | 1393 | 2.95 | |||
4 | A1 | 1065 | 1013 | 9.66 | |||
5 | A1 | 1038 | 987 | 21.36 | |||
6 | A1 | 723 | 688 | 3.81 | |||
7 | A2 | 3250 | 3090 | 0.00 | |||
8 | A2 | 1177 | 1120 | 0.00 | |||
9 | A2 | 661 | 629 | 0.00 | |||
10 | B1 | 3261 | 3101 | 1.84 | |||
11 | B1 | 1121 | 1066 | 0.16 | |||
12 | B1 | 715 | 680 | 1.19 | |||
13 | B1 | 303 | 288 | 5.49 | |||
14 | B2 | 3163 | 3008 | 2.56 | |||
15 | B2 | 1445 | 1374 | 5.76 | |||
16 | B2 | 1091 | 1037 | 14.11 | |||
17 | B2 | 979 | 931 | 106.83 | |||
18 | B2 | 504 | 479 | 1.76 |
A | B | C |
---|---|---|
0.67593 | 0.24665 | 0.19477 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.383 |
O2 | 0.000 | 0.000 | 1.586 |
C3 | 0.000 | 0.786 | -0.861 |
C4 | 0.000 | -0.786 | -0.861 |
H5 | 0.914 | 1.285 | -1.165 |
H6 | -0.914 | 1.285 | -1.165 |
H7 | -0.914 | -1.285 | -1.165 |
H8 | 0.914 | -1.285 | -1.165 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2028 | 1.4711 | 1.4711 | 2.2099 | 2.2099 | 2.2099 | 2.2099 | O2 | 1.2028 | 2.5696 | 2.5696 | 3.1710 | 3.1710 | 3.1710 | 3.1710 | C3 | 1.4711 | 2.5696 | 1.5717 | 1.0851 | 1.0851 | 2.2839 | 2.2839 | C4 | 1.4711 | 2.5696 | 1.5717 | 2.2839 | 2.2839 | 1.0851 | 1.0851 | H5 | 2.2099 | 3.1710 | 1.0851 | 2.2839 | 1.8281 | 3.1538 | 2.5699 | H6 | 2.2099 | 3.1710 | 1.0851 | 2.2839 | 1.8281 | 2.5699 | 3.1538 | H7 | 2.2099 | 3.1710 | 2.2839 | 1.0851 | 3.1538 | 2.5699 | 1.8281 | H8 | 2.2099 | 3.1710 | 2.2839 | 1.0851 | 2.5699 | 3.1538 | 1.8281 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.712 | C1 | C3 | H5 | 118.882 | |
C1 | C3 | H6 | 118.882 | C1 | C4 | C3 | 57.712 | |
C1 | C4 | H7 | 118.882 | C1 | C4 | H8 | 118.882 | |
O2 | C1 | C3 | 147.712 | O2 | C1 | C4 | 147.712 | |
C3 | C1 | C4 | 64.577 | C3 | C4 | H7 | 117.385 | |
C3 | C4 | H8 | 117.385 | C4 | C3 | H5 | 117.385 | |
C4 | C3 | H6 | 117.385 | H5 | C3 | H6 | 114.789 | |
H7 | C4 | H8 | 114.789 |