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 | 2A2 |
hartrees | |
---|---|
Energy at 0K | -31.791453 |
Energy at 298.15K | -31.798528 |
HF Energy | -31.394957 |
Nuclear repulsion energy | 85.262835 |
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 | 3204 | 3127 | 19.83 | |||
2 | A1 | 3153 | 3078 | 10.02 | |||
3 | A1 | 2976 | 2905 | 52.67 | |||
4 | A1 | 1527 | 1490 | 4.03 | |||
5 | A1 | 1488 | 1452 | 0.99 | |||
6 | A1 | 1296 | 1265 | 0.74 | |||
7 | A1 | 1121 | 1094 | 4.13 | |||
8 | A1 | 1037 | 1012 | 0.40 | |||
9 | A1 | 900 | 878 | 3.73 | |||
10 | A1 | 816 | 796 | 0.01 | |||
11 | A2 | 3006 | 2934 | 0.00 | |||
12 | A2 | 1217 | 1188 | 0.00 | |||
13 | A2 | 1029 | 1005 | 0.00 | |||
14 | A2 | 560 | 547 | 0.00 | |||
15 | A2 | 70 | 68 | 0.00 | |||
16 | B1 | 3031 | 2958 | 71.60 | |||
17 | B1 | 1140 | 1113 | 6.09 | |||
18 | B1 | 874 | 853 | 17.71 | |||
19 | B1 | 809 | 790 | 0.64 | |||
20 | B1 | 583 | 569 | 75.69 | |||
21 | B1 | 392 | 383 | 15.51 | |||
22 | B2 | 3187 | 3111 | 19.17 | |||
23 | B2 | 2960 | 2889 | 47.25 | |||
24 | B2 | 1508 | 1472 | 0.75 | |||
25 | B2 | 1390 | 1356 | 9.26 | |||
26 | B2 | 1338 | 1306 | 0.50 | |||
27 | B2 | 1284 | 1253 | 2.26 | |||
28 | B2 | 1082 | 1056 | 0.56 | |||
29 | B2 | 896 | 874 | 14.72 | |||
30 | B2 | 721 | 703 | 0.00 |
A | B | C |
---|---|---|
0.25238 | 0.24456 | 0.13034 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.292 |
C2 | 0.000 | 1.167 | 0.521 |
C3 | 0.000 | -1.167 | 0.521 |
C4 | 0.000 | 0.791 | -0.987 |
C5 | 0.000 | -0.791 | -0.987 |
H6 | 0.000 | 0.000 | 2.384 |
H7 | 0.000 | 2.237 | 0.730 |
H8 | 0.000 | -2.237 | 0.730 |
H9 | 0.890 | 1.201 | -1.500 |
H10 | -0.890 | 1.201 | -1.500 |
H11 | 0.890 | -1.201 | -1.500 |
H12 | -0.890 | -1.201 | -1.500 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3991 | 1.3991 | 2.4124 | 2.4124 | 1.0924 | 2.3063 | 2.3063 | 3.1674 | 3.1674 | 3.1674 | 3.1674 | C2 | 1.3991 | 2.3346 | 1.5541 | 2.4712 | 2.1990 | 1.0899 | 3.4105 | 2.2088 | 2.2088 | 3.2381 | 3.2381 | C3 | 1.3991 | 2.3346 | 2.4712 | 1.5541 | 2.1990 | 3.4105 | 1.0899 | 3.2381 | 3.2381 | 2.2088 | 2.2088 | C4 | 2.4124 | 1.5541 | 2.4712 | 1.5813 | 3.4629 | 2.2451 | 3.4806 | 1.1064 | 1.1064 | 2.2409 | 2.2409 | C5 | 2.4124 | 2.4712 | 1.5541 | 1.5813 | 3.4629 | 3.4806 | 2.2451 | 2.2409 | 2.2409 | 1.1064 | 1.1064 | H6 | 1.0924 | 2.1990 | 2.1990 | 3.4629 | 3.4629 | 2.7820 | 2.7820 | 4.1625 | 4.1625 | 4.1625 | 4.1625 | H7 | 2.3063 | 1.0899 | 3.4105 | 2.2451 | 3.4806 | 2.7820 | 4.4736 | 2.6158 | 2.6158 | 4.1935 | 4.1935 | H8 | 2.3063 | 3.4105 | 1.0899 | 3.4806 | 2.2451 | 2.7820 | 4.4736 | 4.1935 | 4.1935 | 2.6158 | 2.6158 | H9 | 3.1674 | 2.2088 | 3.2381 | 1.1064 | 2.2409 | 4.1625 | 2.6158 | 4.1935 | 1.7804 | 2.4015 | 2.9894 | H10 | 3.1674 | 2.2088 | 3.2381 | 1.1064 | 2.2409 | 4.1625 | 2.6158 | 4.1935 | 1.7804 | 2.9894 | 2.4015 | H11 | 3.1674 | 3.2381 | 2.2088 | 2.2409 | 1.1064 | 4.1625 | 4.1935 | 2.6158 | 2.4015 | 2.9894 | 1.7804 | H12 | 3.1674 | 3.2381 | 2.2088 | 2.2409 | 1.1064 | 4.1625 | 4.1935 | 2.6158 | 2.9894 | 2.4015 | 1.7804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 109.431 | C1 | C2 | H7 | 135.459 | |
C1 | C3 | C5 | 109.431 | C1 | C3 | H8 | 135.459 | |
C2 | C1 | C3 | 113.090 | C2 | C1 | H6 | 123.455 | |
C2 | C4 | C5 | 104.024 | C2 | C4 | H9 | 111.124 | |
C2 | C4 | H10 | 111.124 | C3 | C1 | H6 | 123.455 | |
C3 | C5 | C4 | 104.024 | C3 | C5 | H11 | 111.124 | |
C3 | C5 | H12 | 111.124 | C4 | C2 | H7 | 115.110 | |
C4 | C5 | H11 | 111.754 | C4 | C5 | H12 | 111.754 | |
C5 | C3 | H8 | 115.110 | C5 | C4 | H9 | 111.754 | |
C5 | C4 | H10 | 111.754 | H9 | C4 | H10 | 107.135 | |
H11 | C5 | H12 | 107.135 |