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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -232.299630 |
Energy at 298.15K | -232.292381 |
HF Energy | -232.478080 |
Nuclear repulsion energy | 171.682498 |
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' | 3105 | 2996 | 32.88 | |||
2 | A' | 3048 | 2941 | 19.18 | |||
3 | A' | 3029 | 2923 | 23.49 | |||
4 | A' | 2999 | 2894 | 20.76 | |||
5 | A' | 2858 | 2758 | 148.23 | |||
6 | A' | 1831 | 1767 | 142.12 | |||
7 | A' | 1508 | 1455 | 4.19 | |||
8 | A' | 1488 | 1436 | 2.57 | |||
9 | A' | 1450 | 1399 | 10.39 | |||
10 | A' | 1423 | 1373 | 7.54 | |||
11 | A' | 1416 | 1366 | 1.78 | |||
12 | A' | 1393 | 1344 | 19.01 | |||
13 | A' | 1312 | 1266 | 3.31 | |||
14 | A' | 1134 | 1094 | 10.64 | |||
15 | A' | 1050 | 1014 | 0.41 | |||
16 | A' | 961 | 928 | 8.13 | |||
17 | A' | 854 | 824 | 7.53 | |||
18 | A' | 693 | 669 | 14.47 | |||
19 | A' | 345 | 333 | 0.68 | |||
20 | A' | 193 | 186 | 7.91 | |||
21 | A" | 3100 | 2991 | 54.16 | |||
22 | A" | 3074 | 2966 | 0.36 | |||
23 | A" | 3021 | 2915 | 8.96 | |||
24 | A" | 1502 | 1449 | 5.20 | |||
25 | A" | 1321 | 1275 | 0.14 | |||
26 | A" | 1254 | 1210 | 0.03 | |||
27 | A" | 1158 | 1117 | 0.09 | |||
28 | A" | 950 | 916 | 0.06 | |||
29 | A" | 788 | 760 | 1.54 | |||
30 | A" | 668 | 645 | 2.73 | |||
31 | A" | 252 | 243 | 0.01 | |||
32 | A" | 182 | 175 | 1.38 | |||
33 | A" | 76 | 74 | 1.70 |
A | B | C |
---|---|---|
0.50464 | 0.08455 | 0.07542 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.286 | -0.372 | 0.000 |
H2 | 2.807 | -1.334 | 0.000 |
H3 | 2.617 | 0.185 | 0.884 |
H4 | 2.617 | 0.185 | -0.884 |
C5 | 0.768 | -0.568 | 0.000 |
H6 | 0.463 | -1.156 | -0.872 |
H7 | 0.463 | -1.156 | 0.872 |
C8 | 0.000 | 0.753 | 0.000 |
H9 | 0.264 | 1.374 | 0.870 |
H10 | 0.264 | 1.374 | -0.870 |
C11 | -1.503 | 0.606 | 0.000 |
H12 | -2.060 | 1.572 | 0.000 |
O13 | -2.093 | -0.445 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | C11 | H12 | O13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0942 | 1.0959 | 1.0959 | 1.5303 | 2.1676 | 2.1676 | 2.5477 | 2.8093 | 2.8093 | 3.9130 | 4.7609 | 4.3790 | H2 | 1.0942 | 1.7677 | 1.7677 | 2.1781 | 2.5076 | 2.5076 | 3.4979 | 3.8153 | 3.8153 | 4.7264 | 5.6687 | 4.9796 | H3 | 1.0959 | 1.7677 | 1.7674 | 2.1833 | 3.0859 | 2.5375 | 2.8201 | 2.6362 | 3.1663 | 4.2348 | 4.9580 | 4.8331 | H4 | 1.0959 | 1.7677 | 1.7674 | 2.1833 | 2.5375 | 3.0859 | 2.8201 | 3.1663 | 2.6362 | 4.2348 | 4.9580 | 4.8331 | C5 | 1.5303 | 2.1781 | 2.1833 | 2.1833 | 1.0954 | 1.0954 | 1.5280 | 2.1868 | 2.1868 | 2.5564 | 3.5465 | 2.8633 | H6 | 2.1676 | 2.5076 | 3.0859 | 2.5375 | 1.0954 | 1.7450 | 2.1492 | 3.0784 | 2.5375 | 2.7800 | 3.8166 | 2.7922 | H7 | 2.1676 | 2.5076 | 2.5375 | 3.0859 | 1.0954 | 1.7450 | 2.1492 | 2.5375 | 3.0784 | 2.7800 | 3.8166 | 2.7922 | C8 | 2.5477 | 3.4979 | 2.8201 | 2.8201 | 1.5280 | 2.1492 | 2.1492 | 1.1013 | 1.1013 | 1.5102 | 2.2170 | 2.4113 | H9 | 2.8093 | 3.8153 | 2.6362 | 3.1663 | 2.1868 | 3.0784 | 2.5375 | 1.1013 | 1.7405 | 2.1146 | 2.4900 | 3.1019 | H10 | 2.8093 | 3.8153 | 3.1663 | 2.6362 | 2.1868 | 2.5375 | 3.0784 | 1.1013 | 1.7405 | 2.1146 | 2.4900 | 3.1019 | C11 | 3.9130 | 4.7264 | 4.2348 | 4.2348 | 2.5564 | 2.7800 | 2.7800 | 1.5102 | 2.1146 | 2.1146 | 1.1153 | 1.2048 | H12 | 4.7609 | 5.6687 | 4.9580 | 4.9580 | 3.5465 | 3.8166 | 3.8166 | 2.2170 | 2.4900 | 2.4900 | 1.1153 | 2.0171 | O13 | 4.3790 | 4.9796 | 4.8331 | 4.8331 | 2.8633 | 2.7922 | 2.7922 | 2.4113 | 3.1019 | 3.1019 | 1.2048 | 2.0171 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.098 | C1 | C5 | H7 | 110.098 | |
C1 | C5 | C8 | 112.719 | H2 | C1 | H3 | 107.647 | |
H2 | C1 | H4 | 107.647 | H2 | C1 | C5 | 111.081 | |
H3 | C1 | H4 | 107.547 | H3 | C1 | C5 | 111.365 | |
H4 | C1 | C5 | 111.365 | C5 | C8 | H9 | 111.344 | |
C5 | C8 | H10 | 111.344 | C5 | C8 | C11 | 114.403 | |
H6 | C5 | H7 | 105.775 | H6 | C5 | C8 | 108.952 | |
H7 | C5 | C8 | 108.952 | C8 | C11 | H12 | 114.211 | |
C8 | C11 | O13 | 124.854 | H9 | C8 | H10 | 104.721 | |
H9 | C8 | C11 | 107.229 | H10 | C8 | C11 | 107.229 | |
H12 | C11 | O13 | 120.935 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.386 | |||
2 | H | 0.118 | |||
3 | H | 0.114 | |||
4 | H | 0.114 | |||
5 | C | -0.153 | |||
6 | H | 0.114 | |||
7 | H | 0.114 | |||
8 | C | -0.269 | |||
9 | H | 0.122 | |||
10 | H | 0.122 | |||
11 | C | 0.152 | |||
12 | H | 0.074 | |||
13 | O | -0.235 |
x | y | z | Total | |
---|---|---|---|---|
1.710 | 1.738 | 0.000 | 2.438 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 155.452 |
---|---|
(<r2>)1/2 | 12.468 |