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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -232.245653 |
Energy at 298.15K | -232.256683 |
HF Energy | -232.245653 |
Nuclear repulsion energy |
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 | 3084 | 3032 | 44.12 | |||
2 | A | 3080 | 3028 | 18.58 | |||
3 | A | 3075 | 3023 | 48.57 | |||
4 | A | 3068 | 3016 | 49.48 | |||
5 | A | 3064 | 3012 | 0.04 | |||
6 | A | 3015 | 2964 | 10.52 | |||
7 | A | 3003 | 2952 | 13.02 | |||
8 | A | 3000 | 2949 | 66.65 | |||
9 | A | 2990 | 2939 | 26.04 | |||
10 | A | 2948 | 2898 | 47.90 | |||
11 | A | 1555 | 1528 | 18.80 | |||
12 | A | 1544 | 1518 | 2.07 | |||
13 | A | 1535 | 1509 | 1.27 | |||
14 | A | 1535 | 1509 | 8.32 | |||
15 | A | 1520 | 1494 | 0.13 | |||
16 | A | 1516 | 1490 | 4.03 | |||
17 | A | 1472 | 1447 | 0.75 | |||
18 | A | 1424 | 1400 | 9.82 | |||
19 | A | 1410 | 1386 | 12.55 | |||
20 | A | 1360 | 1337 | 9.91 | |||
21 | A | 1358 | 1335 | 7.93 | |||
22 | A | 1203 | 1182 | 1.57 | |||
23 | A | 1174 | 1154 | 44.96 | |||
24 | A | 1152 | 1133 | 48.90 | |||
25 | A | 1135 | 1116 | 0.06 | |||
26 | A | 1117 | 1098 | 21.34 | |||
27 | A | 990 | 973 | 58.69 | |||
28 | A | 955 | 938 | 2.51 | |||
29 | A | 917 | 902 | 0.35 | |||
30 | A | 862 | 848 | 6.64 | |||
31 | A | 741 | 729 | 5.78 | |||
32 | A | 535 | 525 | 2.80 | |||
33 | A | 386 | 380 | 10.08 | |||
34 | A | 367 | 361 | 1.81 | |||
35 | A | 299 | 294 | 0.91 | |||
36 | A | 248 | 244 | 1.99 | |||
37 | A | 240 | 236 | 0.06 | |||
38 | A | 185 | 181 | 1.98 | |||
39 | A | 71 | 70 | 3.63 |
A | B | C |
---|---|---|
0.20834 | 0.13410 | 0.10628 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.729 | -0.000 | 0.436 |
H2 | 1.578 | -0.895 | 1.063 |
H3 | 2.760 | -0.000 | 0.062 |
H4 | 1.578 | 0.896 | 1.062 |
O5 | 0.890 | -0.000 | -0.766 |
C6 | -1.019 | -1.275 | 0.257 |
H7 | -2.118 | -1.333 | 0.252 |
H8 | -0.611 | -2.162 | -0.247 |
H9 | -0.682 | -1.270 | 1.304 |
C10 | -1.019 | 1.275 | 0.257 |
H11 | -2.118 | 1.333 | 0.252 |
H12 | -0.682 | 1.271 | 1.304 |
H13 | -0.611 | 2.162 | -0.247 |
C14 | -0.561 | 0.000 | -0.480 |
H15 | -0.994 | 0.000 | -1.492 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1036 | 1.0974 | 1.1036 | 1.4654 | 3.0349 | 4.0752 | 3.2582 | 2.8601 | 3.0347 | 4.0751 | 2.8600 | 3.2579 | 2.4663 | 3.3357 | H2 | 1.1036 | 1.7896 | 1.7913 | 2.1493 | 2.7458 | 3.8089 | 2.8480 | 2.3035 | 3.4794 | 4.3910 | 3.1394 | 3.9817 | 2.7854 | 3.7337 | H3 | 1.0974 | 1.7896 | 1.7896 | 2.0449 | 3.9938 | 5.0606 | 4.0169 | 3.8740 | 3.9938 | 5.0607 | 3.8741 | 4.0169 | 3.3654 | 4.0627 | H4 | 1.1036 | 1.7913 | 1.7896 | 2.1493 | 3.4800 | 4.3915 | 3.9823 | 3.1401 | 2.7458 | 3.8090 | 2.3037 | 2.8475 | 2.7856 | 3.7337 | O5 | 1.4654 | 2.1493 | 2.0449 | 2.1493 | 2.5140 | 3.4443 | 2.6832 | 2.8933 | 2.5140 | 3.4443 | 2.8934 | 2.6832 | 1.4794 | 2.0190 | C6 | 3.0349 | 2.7458 | 3.9938 | 3.4800 | 2.5140 | 1.1001 | 1.0986 | 1.0998 | 2.5507 | 2.8302 | 2.7732 | 3.4982 | 1.5427 | 2.1644 | H7 | 4.0752 | 3.8089 | 5.0606 | 4.3915 | 3.4443 | 1.1001 | 1.7910 | 1.7809 | 2.8301 | 2.6657 | 3.1535 | 3.8387 | 2.1763 | 2.4659 | H8 | 3.2582 | 2.8480 | 4.0169 | 3.9823 | 2.6832 | 1.0986 | 1.7910 | 1.7899 | 3.4982 | 3.8387 | 3.7673 | 4.3246 | 2.1755 | 2.5244 | H9 | 2.8601 | 2.3035 | 3.8740 | 3.1401 | 2.8933 | 1.0998 | 1.7809 | 1.7899 | 2.7732 | 3.1537 | 2.5410 | 3.7673 | 2.1936 | 3.0864 | C10 | 3.0347 | 3.4794 | 3.9938 | 2.7458 | 2.5140 | 2.5507 | 2.8301 | 3.4982 | 2.7732 | 1.1001 | 1.0998 | 1.0986 | 1.5427 | 2.1644 | H11 | 4.0751 | 4.3910 | 5.0607 | 3.8090 | 3.4443 | 2.8302 | 2.6657 | 3.8387 | 3.1537 | 1.1001 | 1.7809 | 1.7910 | 2.1763 | 2.4659 | H12 | 2.8600 | 3.1394 | 3.8741 | 2.3037 | 2.8934 | 2.7732 | 3.1535 | 3.7673 | 2.5410 | 1.0998 | 1.7809 | 1.7899 | 2.1936 | 3.0864 | H13 | 3.2579 | 3.9817 | 4.0169 | 2.8475 | 2.6832 | 3.4982 | 3.8387 | 4.3246 | 3.7673 | 1.0986 | 1.7910 | 1.7899 | 2.1755 | 2.5244 | C14 | 2.4663 | 2.7854 | 3.3654 | 2.7856 | 1.4794 | 1.5427 | 2.1763 | 2.1755 | 2.1936 | 1.5427 | 2.1763 | 2.1936 | 2.1755 | 1.1000 | H15 | 3.3357 | 3.7337 | 4.0627 | 3.7337 | 2.0190 | 2.1644 | 2.4659 | 2.5244 | 3.0864 | 2.1644 | 2.4659 | 3.0864 | 2.5244 | 1.1000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 116.601 | H2 | C1 | H3 | 107.946 | |
H2 | C1 | H4 | 107.661 | H2 | C1 | O5 | 113.559 | |
H3 | C1 | H4 | 107.946 | H3 | C1 | O5 | 105.901 | |
H4 | C1 | O5 | 113.557 | O5 | C14 | C6 | 113.143 | |
O5 | C14 | C10 | 113.150 | O5 | C14 | H15 | 102.699 | |
C6 | C14 | C10 | 111.318 | C6 | C14 | H15 | 107.958 | |
H7 | C6 | H8 | 108.796 | H7 | C6 | H9 | 107.752 | |
H7 | C6 | C14 | 110.142 | H8 | C6 | H9 | 108.793 | |
H8 | C6 | C14 | 109.827 | H9 | C6 | C14 | 111.464 | |
C10 | C14 | H15 | 107.958 | H11 | C10 | H12 | 107.752 | |
H11 | C10 | H13 | 108.795 | H11 | C10 | C14 | 110.141 | |
H12 | C10 | H13 | 108.793 | H12 | C10 | C14 | 111.465 | |
H13 | C10 | C14 | 109.828 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.351 | |||
2 | H | 0.182 | |||
3 | H | 0.211 | |||
4 | H | 0.182 | |||
5 | O | -0.460 | |||
6 | C | -0.586 | |||
7 | H | 0.195 | |||
8 | H | 0.210 | |||
9 | H | 0.194 | |||
10 | C | -0.586 | |||
11 | H | 0.195 | |||
12 | H | 0.194 | |||
13 | H | 0.210 | |||
14 | C | -0.006 | |||
15 | H | 0.216 |
x | y | z | Total | |
---|---|---|---|---|
-0.610 | 0.000 | 1.334 | 1.467 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.689 | 0.000 | 0.302 |
y | 0.000 | 6.529 | 0.000 |
z | 0.302 | 0.000 | 6.035 |
<r2> | 136.643 |
---|---|
(<r2>)1/2 | 11.689 |