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 | -231.341608 |
Energy at 298.15K | -231.351369 |
HF Energy | -230.848169 |
Nuclear repulsion energy | 181.901830 |
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 | 3620 | 3440 | 7.40 | |||
2 | A | 3174 | 3016 | 64.67 | |||
3 | A | 3159 | 3001 | 9.17 | |||
4 | A | 3135 | 2978 | 8.83 | |||
5 | A | 3101 | 2946 | 25.64 | |||
6 | A | 3076 | 2923 | 19.95 | |||
7 | A | 1577 | 1498 | 2.26 | |||
8 | A | 1568 | 1489 | 7.29 | |||
9 | A | 1432 | 1360 | 36.07 | |||
10 | A | 1362 | 1294 | 2.56 | |||
11 | A | 1301 | 1236 | 18.45 | |||
12 | A | 1256 | 1194 | 0.07 | |||
13 | A | 1140 | 1083 | 4.80 | |||
14 | A | 1091 | 1036 | 129.07 | |||
15 | A | 972 | 924 | 30.92 | |||
16 | A | 932 | 886 | 0.47 | |||
17 | A | 772 | 734 | 7.53 | |||
18 | A | 614 | 583 | 4.18 | |||
19 | A | 457 | 434 | 5.46 | |||
20 | A | 202 | 192 | 2.85 | |||
21 | A | 3158 | 3000 | 31.71 | |||
22 | A | 3072 | 2919 | 28.13 | |||
23 | A | 1551 | 1474 | 2.53 | |||
24 | A | 1346 | 1279 | 0.21 | |||
25 | A | 1310 | 1245 | 0.40 | |||
26 | A | 1288 | 1224 | 0.26 | |||
27 | A | 1225 | 1163 | 0.01 | |||
28 | A | 1055 | 1003 | 10.64 | |||
29 | A | 959 | 911 | 13.42 | |||
30 | A | 919 | 873 | 0.08 | |||
31 | A | 822 | 781 | 0.73 | |||
32 | A | 382 | 363 | 88.01 | |||
33 | A | 327 | 311 | 77.10 |
A | B | C |
---|---|---|
0.33147 | 0.13713 | 0.10996 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.119 | 0.661 | 0.000 |
C2 | 0.119 | -0.458 | 1.094 |
C3 | 0.119 | -0.458 | -1.094 |
C4 | 0.695 | -1.429 | 0.000 |
O5 | -0.907 | 1.695 | 0.000 |
H6 | 1.064 | 1.214 | 0.000 |
H7 | 0.690 | -0.288 | 2.014 |
H8 | -0.915 | -0.734 | 1.355 |
H9 | 0.690 | -0.288 | -2.014 |
H10 | -0.915 | -0.734 | -1.355 |
H11 | 1.792 | -1.427 | 0.000 |
H12 | 0.339 | -2.465 | 0.000 |
H13 | -1.793 | 1.274 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5656 | 1.5656 | 2.1683 | 1.4556 | 1.0951 | 2.2985 | 2.2029 | 2.2985 | 2.2029 | 2.6766 | 3.1342 | 2.0076 | C2 | 1.5656 | 2.1886 | 1.5721 | 2.6237 | 2.2107 | 1.0957 | 1.1010 | 3.1645 | 2.6731 | 2.2222 | 2.2964 | 2.8024 | C3 | 1.5656 | 2.1886 | 1.5721 | 2.6237 | 2.2107 | 3.1645 | 2.6731 | 1.0957 | 1.1010 | 2.2222 | 2.2964 | 2.8024 | C4 | 2.1683 | 1.5721 | 1.5721 | 3.5102 | 2.6685 | 2.3142 | 2.2158 | 2.3142 | 2.2158 | 1.0977 | 1.0952 | 3.6737 | O5 | 1.4556 | 2.6237 | 2.6237 | 3.5102 | 2.0287 | 3.2460 | 2.7815 | 3.2460 | 2.7815 | 4.1269 | 4.3423 | 0.9812 | H6 | 1.0951 | 2.2107 | 2.2107 | 2.6685 | 2.0287 | 2.5398 | 3.0900 | 2.5398 | 3.0900 | 2.7396 | 3.7495 | 2.8581 | H7 | 2.2985 | 1.0957 | 3.1645 | 2.3142 | 3.2460 | 2.5398 | 1.7909 | 4.0271 | 3.7583 | 2.5625 | 2.9858 | 3.5585 | H8 | 2.2029 | 1.1010 | 2.6731 | 2.2158 | 2.7815 | 3.0900 | 1.7909 | 3.7583 | 2.7109 | 3.1058 | 2.5309 | 2.5773 | H9 | 2.2985 | 3.1645 | 1.0957 | 2.3142 | 3.2460 | 2.5398 | 4.0271 | 3.7583 | 1.7909 | 2.5625 | 2.9858 | 3.5585 | H10 | 2.2029 | 2.6731 | 1.1010 | 2.2158 | 2.7815 | 3.0900 | 3.7583 | 2.7109 | 1.7909 | 3.1058 | 2.5309 | 2.5773 | H11 | 2.6766 | 2.2222 | 2.2222 | 1.0977 | 4.1269 | 2.7396 | 2.5625 | 3.1058 | 2.5625 | 3.1058 | 1.7854 | 4.4893 | H12 | 3.1342 | 2.2964 | 2.2964 | 1.0952 | 4.3423 | 3.7495 | 2.9858 | 2.5309 | 2.9858 | 2.5309 | 1.7854 | 4.3045 | H13 | 2.0076 | 2.8024 | 2.8024 | 3.6737 | 0.9812 | 2.8581 | 3.5585 | 2.5773 | 3.5585 | 2.5773 | 4.4893 | 4.3045 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 87.425 | C1 | C2 | H7 | 118.393 | |
C1 | C2 | H8 | 110.186 | C1 | C3 | C4 | 87.425 | |
C1 | C3 | H9 | 118.393 | C1 | C3 | H10 | 110.186 | |
C1 | O5 | H13 | 109.399 | C2 | C1 | C3 | 88.687 | |
C2 | C1 | O5 | 120.508 | C2 | C1 | H6 | 111.143 | |
C2 | C4 | C3 | 88.223 | C2 | C4 | H11 | 111.438 | |
C2 | C4 | H12 | 117.725 | C3 | C1 | O5 | 120.508 | |
C3 | C1 | H6 | 111.143 | C3 | C4 | H11 | 111.438 | |
C3 | C4 | H12 | 117.725 | C4 | C2 | H7 | 119.247 | |
C4 | C2 | H8 | 110.747 | C4 | C3 | H9 | 119.247 | |
C4 | C3 | H10 | 110.747 | O5 | C1 | H6 | 104.488 | |
H7 | C2 | H8 | 109.234 | H9 | C3 | H10 | 109.234 | |
H11 | C4 | H12 | 109.012 |