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 | -194.717439 |
Energy at 298.15K | -194.726490 |
HF Energy | -193.993084 |
Nuclear repulsion energy | 171.806504 |
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' | 3289 | 3089 | 20.95 | |||
2 | A' | 3202 | 3007 | 37.92 | |||
3 | A' | 3169 | 2976 | 26.57 | |||
4 | A' | 3134 | 2943 | 26.00 | |||
5 | A' | 3099 | 2910 | 24.94 | |||
6 | A' | 1677 | 1575 | 2.92 | |||
7 | A' | 1550 | 1455 | 1.14 | |||
8 | A' | 1523 | 1431 | 2.73 | |||
9 | A' | 1364 | 1281 | 0.89 | |||
10 | A' | 1258 | 1181 | 1.73 | |||
11 | A' | 1149 | 1079 | 0.25 | |||
12 | A' | 1096 | 1029 | 8.42 | |||
13 | A' | 1003 | 942 | 1.53 | |||
14 | A' | 939 | 882 | 0.71 | |||
15 | A' | 858 | 806 | 0.57 | |||
16 | A' | 719 | 675 | 46.07 | |||
17 | A' | 600 | 564 | 11.64 | |||
18 | A' | 189 | 177 | 0.15 | |||
19 | A" | 3264 | 3066 | 6.05 | |||
20 | A" | 3169 | 2976 | 21.95 | |||
21 | A" | 3102 | 2913 | 49.66 | |||
22 | A" | 1532 | 1438 | 1.61 | |||
23 | A" | 1412 | 1326 | 1.89 | |||
24 | A" | 1361 | 1278 | 0.84 | |||
25 | A" | 1334 | 1253 | 1.72 | |||
26 | A" | 1242 | 1166 | 0.00 | |||
27 | A" | 1165 | 1094 | 1.99 | |||
28 | A" | 1070 | 1005 | 1.32 | |||
29 | A" | 959 | 901 | 0.53 | |||
30 | A" | 945 | 888 | 7.00 | |||
31 | A" | 918 | 862 | 1.58 | |||
32 | A" | 781 | 734 | 0.21 | |||
33 | A" | 394 | 370 | 0.07 |
A | B | C |
---|---|---|
0.24555 | 0.24265 | 0.13334 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.336 | -1.174 | 0.000 |
C2 | -0.087 | -0.338 | 1.222 |
C3 | -0.087 | -0.338 | -1.222 |
C4 | -0.087 | 1.066 | 0.672 |
C5 | -0.087 | 1.066 | -0.672 |
H6 | 1.422 | -1.274 | 0.000 |
H7 | -0.093 | -2.175 | 0.000 |
H8 | -1.089 | -0.610 | 1.566 |
H9 | -1.089 | -0.610 | -1.566 |
H10 | -0.133 | 1.952 | 1.291 |
H11 | -0.133 | 1.952 | -1.291 |
H12 | 0.587 | -0.467 | -2.070 |
H13 | 0.587 | -0.467 | 2.070 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5401 | 1.5401 | 2.3761 | 2.3761 | 1.0908 | 1.0893 | 2.1912 | 2.1912 | 3.4137 | 3.4137 | 2.2017 | 2.2017 | C2 | 1.5401 | 2.4446 | 1.5077 | 2.3573 | 2.1561 | 2.2068 | 1.0946 | 2.9754 | 2.2907 | 3.3998 | 3.3631 | 1.0904 | C3 | 1.5401 | 2.4446 | 2.3573 | 1.5077 | 2.1561 | 2.2068 | 2.9754 | 1.0946 | 3.3998 | 2.2907 | 1.0904 | 3.3631 | C4 | 2.3761 | 1.5077 | 2.3573 | 1.3433 | 2.8646 | 3.3098 | 2.1483 | 2.9701 | 1.0817 | 2.1537 | 3.2126 | 2.1816 | C5 | 2.3761 | 2.3573 | 1.5077 | 1.3433 | 2.8646 | 3.3098 | 2.9701 | 2.1483 | 2.1537 | 1.0817 | 2.1816 | 3.2126 | H6 | 1.0908 | 2.1561 | 2.1561 | 2.8646 | 2.8646 | 1.7625 | 3.0334 | 3.0334 | 3.8068 | 3.8068 | 2.3739 | 2.3739 | H7 | 1.0893 | 2.2068 | 2.2068 | 3.3098 | 3.3098 | 1.7625 | 2.4275 | 2.4275 | 4.3239 | 4.3239 | 2.7684 | 2.7684 | H8 | 2.1912 | 1.0946 | 2.9754 | 2.1483 | 2.9701 | 3.0334 | 2.4275 | 3.1313 | 2.7486 | 3.9547 | 4.0062 | 1.7565 | H9 | 2.1912 | 2.9754 | 1.0946 | 2.9701 | 2.1483 | 3.0334 | 2.4275 | 3.1313 | 3.9547 | 2.7486 | 1.7565 | 4.0062 | H10 | 3.4137 | 2.2907 | 3.3998 | 1.0817 | 2.1537 | 3.8068 | 4.3239 | 2.7486 | 3.9547 | 2.5820 | 4.2029 | 2.6409 | H11 | 3.4137 | 3.3998 | 2.2907 | 2.1537 | 1.0817 | 3.8068 | 4.3239 | 3.9547 | 2.7486 | 2.5820 | 2.6409 | 4.2029 | H12 | 2.2017 | 3.3631 | 1.0904 | 3.2126 | 2.1816 | 2.3739 | 2.7684 | 4.0062 | 1.7565 | 4.2029 | 2.6409 | 4.1403 | H13 | 2.2017 | 1.0904 | 3.3631 | 2.1816 | 3.2126 | 2.3739 | 2.7684 | 1.7565 | 4.0062 | 2.6409 | 4.2029 | 4.1403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 102.447 | C1 | C2 | H8 | 111.420 | |
C1 | C2 | H13 | 112.527 | C1 | C3 | C5 | 102.447 | |
C1 | C3 | H9 | 111.420 | C1 | C3 | H12 | 112.527 | |
C2 | C1 | C3 | 105.058 | C2 | C1 | H6 | 108.877 | |
C2 | C1 | H7 | 113.010 | C2 | C4 | C5 | 111.421 | |
C2 | C4 | H10 | 123.578 | C3 | C1 | H6 | 108.877 | |
C3 | C1 | H7 | 113.010 | C3 | C5 | C4 | 111.421 | |
C3 | C5 | H11 | 123.578 | C4 | C2 | H8 | 110.274 | |
C4 | C2 | H13 | 113.234 | C4 | C5 | H11 | 124.931 | |
C5 | C3 | H9 | 110.274 | C5 | C3 | H12 | 113.234 | |
C5 | C4 | H10 | 124.931 | H6 | C1 | H7 | 107.891 | |
H8 | C2 | H13 | 106.999 | H9 | C3 | H12 | 106.999 |
Electronic state