Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -230.334911 |
Energy at 298.15K | |
HF Energy | -232.384072 |
Nuclear repulsion energy | 186.222808 |
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' | 3127 | 3017 | 29.53 | |||
2 | A' | 3117 | 3008 | 31.24 | |||
3 | A' | 3071 | 2963 | 18.11 | |||
4 | A' | 3047 | 2940 | 22.39 | |||
5 | A' | 2988 | 2883 | 64.90 | |||
6 | A' | 2970 | 2866 | 29.63 | |||
7 | A' | 1593 | 1537 | 0.83 | |||
8 | A' | 1576 | 1521 | 14.08 | |||
9 | A' | 1570 | 1515 | 3.01 | |||
10 | A' | 1556 | 1502 | 3.79 | |||
11 | A' | 1511 | 1458 | 1.52 | |||
12 | A' | 1466 | 1414 | 11.52 | |||
13 | A' | 1426 | 1376 | 19.39 | |||
14 | A' | 1364 | 1316 | 1.70 | |||
15 | A' | 1209 | 1167 | 16.09 | |||
16 | A' | 1141 | 1101 | 3.33 | |||
17 | A' | 1098 | 1060 | 121.07 | |||
18 | A' | 1033 | 996 | 0.31 | |||
19 | A' | 927 | 894 | 3.49 | |||
20 | A' | 906 | 874 | 18.68 | |||
21 | A' | 424 | 410 | 1.19 | |||
22 | A' | 404 | 390 | 3.20 | |||
23 | A' | 185 | 179 | 2.34 | |||
24 | A" | 3123 | 3013 | 56.25 | |||
25 | A" | 3093 | 2985 | 1.43 | |||
26 | A" | 3023 | 2917 | 72.35 | |||
27 | A" | 2997 | 2892 | 55.81 | |||
28 | A" | 1569 | 1514 | 9.04 | |||
29 | A" | 1551 | 1497 | 6.95 | |||
30 | A" | 1354 | 1306 | 0.03 | |||
31 | A" | 1291 | 1245 | 0.62 | |||
32 | A" | 1203 | 1161 | 2.29 | |||
33 | A" | 1159 | 1118 | 0.13 | |||
34 | A" | 941 | 908 | 2.31 | |||
35 | A" | 797 | 769 | 3.49 | |||
36 | A" | 245 | 237 | 1.36 | |||
37 | A" | 239 | 230 | 2.48 | |||
38 | A" | 121 | 116 | 4.05 | |||
39 | A" | 100 | 97 | 1.02 |
A | B | C |
---|---|---|
0.65402 | 0.06892 | 0.06543 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.407 | 0.498 | 0.000 |
O2 | -1.253 | -0.384 | 0.000 |
C3 | 0.000 | 0.360 | 0.000 |
C4 | 1.128 | -0.676 | 0.000 |
C5 | 2.516 | -0.006 | 0.000 |
H6 | -3.287 | -0.150 | 0.000 |
H7 | -2.435 | 1.143 | 0.892 |
H8 | -2.435 | 1.143 | -0.892 |
H9 | 0.074 | 1.006 | 0.891 |
H10 | 0.074 | 1.006 | -0.891 |
H11 | 1.007 | -1.311 | -0.884 |
H12 | 1.007 | -1.311 | 0.884 |
H13 | 2.644 | 0.624 | 0.888 |
H14 | 2.644 | 0.624 | -0.888 |
H15 | 3.311 | -0.758 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4530 | 2.4114 | 3.7248 | 4.9492 | 1.0924 | 1.1011 | 1.1011 | 2.6847 | 2.6847 | 3.9637 | 3.9637 | 5.1307 | 5.1307 | 5.8551 | O2 | 1.4530 | 1.4566 | 2.3981 | 3.7876 | 2.0478 | 2.1274 | 2.1274 | 2.1173 | 2.1173 | 2.5972 | 2.5972 | 4.1219 | 4.1219 | 4.5792 | C3 | 2.4114 | 1.4566 | 1.5308 | 2.5424 | 3.3262 | 2.7092 | 2.7092 | 1.1027 | 1.1027 | 2.1416 | 2.1416 | 2.8019 | 2.8019 | 3.4949 | C4 | 3.7248 | 2.3981 | 1.5308 | 1.5415 | 4.4459 | 4.0985 | 4.0985 | 2.1750 | 2.1750 | 1.0953 | 1.0953 | 2.1860 | 2.1860 | 2.1852 | C5 | 4.9492 | 3.7876 | 2.5424 | 1.5415 | 5.8048 | 5.1604 | 5.1604 | 2.7894 | 2.7894 | 2.1827 | 2.1827 | 1.0964 | 1.0964 | 1.0949 | H6 | 1.0924 | 2.0478 | 3.3262 | 4.4459 | 5.8048 | 1.7869 | 1.7869 | 3.6638 | 3.6638 | 4.5349 | 4.5349 | 6.0471 | 6.0471 | 6.6263 | H7 | 1.1011 | 2.1274 | 2.7092 | 4.0985 | 5.1604 | 1.7869 | 1.7833 | 2.5127 | 3.0806 | 4.5852 | 4.2276 | 5.1058 | 5.4071 | 6.1183 | H8 | 1.1011 | 2.1274 | 2.7092 | 4.0985 | 5.1604 | 1.7869 | 1.7833 | 3.0806 | 2.5127 | 4.2276 | 4.5852 | 5.4071 | 5.1058 | 6.1183 | H9 | 2.6847 | 2.1173 | 1.1027 | 2.1750 | 2.7894 | 3.6638 | 2.5127 | 3.0806 | 1.7811 | 3.0638 | 2.4979 | 2.5985 | 3.1489 | 3.7929 | H10 | 2.6847 | 2.1173 | 1.1027 | 2.1750 | 2.7894 | 3.6638 | 3.0806 | 2.5127 | 1.7811 | 2.4979 | 3.0638 | 3.1489 | 2.5985 | 3.7929 | H11 | 3.9637 | 2.5972 | 2.1416 | 1.0953 | 2.1827 | 4.5349 | 4.5852 | 4.2276 | 3.0638 | 2.4979 | 1.7673 | 3.0933 | 2.5356 | 2.5295 | H12 | 3.9637 | 2.5972 | 2.1416 | 1.0953 | 2.1827 | 4.5349 | 4.2276 | 4.5852 | 2.4979 | 3.0638 | 1.7673 | 2.5356 | 3.0933 | 2.5295 | H13 | 5.1307 | 4.1219 | 2.8019 | 2.1860 | 1.0964 | 6.0471 | 5.1058 | 5.4071 | 2.5985 | 3.1489 | 3.0933 | 2.5356 | 1.7761 | 1.7736 | H14 | 5.1307 | 4.1219 | 2.8019 | 2.1860 | 1.0964 | 6.0471 | 5.4071 | 5.1058 | 3.1489 | 2.5985 | 2.5356 | 3.0933 | 1.7761 | 1.7736 | H15 | 5.8551 | 4.5792 | 3.4949 | 2.1852 | 1.0949 | 6.6263 | 6.1183 | 6.1183 | 3.7929 | 3.7929 | 2.5295 | 2.5295 | 1.7736 | 1.7736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.949 | O2 | C1 | H6 | 106.266 | |
O2 | C1 | H7 | 112.072 | O2 | C1 | H8 | 112.072 | |
O2 | C3 | C4 | 106.761 | O2 | C3 | H9 | 110.890 | |
O2 | C3 | H10 | 110.890 | C3 | C4 | C5 | 111.692 | |
C3 | C4 | H11 | 108.129 | C3 | C4 | H12 | 108.129 | |
C4 | C3 | H9 | 110.301 | C4 | C3 | H10 | 110.301 | |
C4 | C5 | H13 | 110.795 | C4 | C5 | H14 | 110.795 | |
C4 | C5 | H15 | 110.821 | C5 | C4 | H11 | 110.597 | |
C5 | C4 | H12 | 110.597 | H6 | C1 | H7 | 109.107 | |
H6 | C1 | H8 | 109.107 | H7 | C1 | H8 | 108.148 | |
H9 | C3 | H10 | 107.723 | H11 | C4 | H12 | 107.553 | |
H13 | C5 | H14 | 108.183 | H13 | C5 | H15 | 108.068 | |
H14 | C5 | H15 | 108.068 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.309 | |||
2 | O | -0.485 | |||
3 | C | -0.094 | |||
4 | C | -0.404 | |||
5 | C | -0.563 | |||
6 | H | 0.203 | |||
7 | H | 0.171 | |||
8 | H | 0.171 | |||
9 | H | 0.168 | |||
10 | H | 0.168 | |||
11 | H | 0.204 | |||
12 | H | 0.204 | |||
13 | H | 0.187 | |||
14 | H | 0.187 | |||
15 | H | 0.194 |
x | y | z | Total | |
---|---|---|---|---|
0.104 | 1.324 | 0.000 | 1.328 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.289 | -0.281 | 0.000 |
y | -0.281 | 6.078 | 0.000 |
z | 0.000 | 0.000 | 5.934 |
<r2> | 184.659 |
---|---|
(<r2>)1/2 | 13.589 |