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 | -118.972633 |
Energy at 298.15K | -118.981042 |
HF Energy | -118.838204 |
Nuclear repulsion energy | 82.475526 |
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 | 3151 | 2989 | 52.10 | 82.06 | 0.63 | 0.77 |
2 | A1 | 3075 | 2917 | 20.89 | 176.26 | 0.00 | 0.00 |
3 | A1 | 3072 | 2913 | 25.99 | 116.77 | 0.14 | 0.24 |
4 | A1 | 1565 | 1484 | 3.33 | 6.96 | 0.74 | 0.85 |
5 | A1 | 1542 | 1462 | 0.02 | 40.72 | 0.75 | 0.86 |
6 | A1 | 1469 | 1393 | 1.97 | 2.34 | 0.73 | 0.85 |
7 | A1 | 1208 | 1146 | 1.14 | 3.83 | 0.52 | 0.68 |
8 | A1 | 896 | 850 | 0.78 | 10.48 | 0.27 | 0.42 |
9 | A1 | 373 | 353 | 0.11 | 0.24 | 0.10 | 0.17 |
10 | A2 | 3141 | 2979 | 0.00 | 6.81 | 0.75 | 0.86 |
11 | A2 | 1542 | 1462 | 0.00 | 37.36 | 0.75 | 0.86 |
12 | A2 | 1349 | 1279 | 0.00 | 12.62 | 0.75 | 0.86 |
13 | A2 | 931 | 883 | 0.00 | 0.01 | 0.75 | 0.86 |
14 | A2 | 229 | 218 | 0.00 | 0.00 | 0.75 | 0.86 |
15 | B1 | 3151 | 2988 | 98.29 | 37.49 | 0.75 | 0.86 |
16 | B1 | 3102 | 2942 | 6.75 | 138.08 | 0.75 | 0.86 |
17 | B1 | 1559 | 1479 | 11.07 | 0.12 | 0.75 | 0.86 |
18 | B1 | 1249 | 1185 | 0.17 | 1.02 | 0.75 | 0.86 |
19 | B1 | 767 | 727 | 3.28 | 0.17 | 0.75 | 0.86 |
20 | B1 | 282 | 268 | 0.00 | 0.01 | 0.75 | 0.86 |
21 | B2 | 3149 | 2987 | 28.80 | 54.44 | 0.75 | 0.86 |
22 | B2 | 3072 | 2914 | 33.45 | 2.34 | 0.75 | 0.86 |
23 | B2 | 1549 | 1469 | 1.72 | 0.34 | 0.75 | 0.86 |
24 | B2 | 1455 | 1379 | 3.74 | 4.92 | 0.75 | 0.86 |
25 | B2 | 1405 | 1333 | 3.75 | 0.09 | 0.75 | 0.86 |
26 | B2 | 1086 | 1030 | 0.35 | 6.50 | 0.75 | 0.86 |
27 | B2 | 953 | 904 | 2.21 | 0.28 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.98310 | 0.28100 | 0.24880 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.587 |
C2 | 0.000 | 1.272 | -0.260 |
C3 | 0.000 | -1.272 | -0.260 |
H4 | 0.876 | 0.000 | 1.245 |
H5 | -0.876 | 0.000 | 1.245 |
H6 | 0.000 | 2.171 | 0.364 |
H7 | 0.000 | -2.171 | 0.364 |
H8 | 0.883 | 1.313 | -0.905 |
H9 | -0.883 | 1.313 | -0.905 |
H10 | -0.883 | -1.313 | -0.905 |
H11 | 0.883 | -1.313 | -0.905 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5285 | 1.5285 | 1.0960 | 1.0960 | 2.1819 | 2.1819 | 2.1756 | 2.1756 | 2.1756 | 2.1756 | C2 | 1.5285 | 2.5446 | 2.1570 | 2.1570 | 1.0938 | 3.4989 | 1.0947 | 1.0947 | 2.8076 | 2.8076 | C3 | 1.5285 | 2.5446 | 2.1570 | 2.1570 | 3.4989 | 1.0938 | 2.8076 | 2.8076 | 1.0947 | 1.0947 | H4 | 1.0960 | 2.1570 | 2.1570 | 1.7528 | 2.5011 | 2.5011 | 2.5202 | 3.0737 | 3.0737 | 2.5202 | H5 | 1.0960 | 2.1570 | 2.1570 | 1.7528 | 2.5011 | 2.5011 | 3.0737 | 2.5202 | 2.5202 | 3.0737 | H6 | 2.1819 | 1.0938 | 3.4989 | 2.5011 | 2.5011 | 4.3410 | 1.7682 | 1.7682 | 3.8118 | 3.8118 | H7 | 2.1819 | 3.4989 | 1.0938 | 2.5011 | 2.5011 | 4.3410 | 3.8118 | 3.8118 | 1.7682 | 1.7682 | H8 | 2.1756 | 1.0947 | 2.8076 | 2.5202 | 3.0737 | 1.7682 | 3.8118 | 1.7664 | 3.1656 | 2.6269 | H9 | 2.1756 | 1.0947 | 2.8076 | 3.0737 | 2.5202 | 1.7682 | 3.8118 | 1.7664 | 2.6269 | 3.1656 | H10 | 2.1756 | 2.8076 | 1.0947 | 3.0737 | 2.5202 | 3.8118 | 1.7682 | 3.1656 | 2.6269 | 1.7664 | H11 | 2.1756 | 2.8076 | 1.0947 | 2.5202 | 3.0737 | 3.8118 | 1.7682 | 2.6269 | 3.1656 | 1.7664 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 111.547 | C1 | C2 | H8 | 110.984 | |
C1 | C2 | H9 | 110.984 | C1 | C3 | H7 | 111.547 | |
C1 | C3 | H10 | 110.984 | C1 | C3 | H11 | 110.984 | |
C2 | C1 | C3 | 112.683 | C2 | C1 | H4 | 109.441 | |
C2 | C1 | H5 | 109.441 | C3 | C1 | H4 | 109.441 | |
C3 | C1 | H5 | 109.441 | H4 | C1 | H5 | 106.187 | |
H6 | C2 | H8 | 107.793 | H6 | C2 | H9 | 107.793 | |
H7 | C3 | H10 | 107.793 | H7 | C3 | H11 | 107.793 | |
H8 | C2 | H9 | 107.567 | H10 | C3 | H11 | 107.567 |