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 | -233.613698 |
Energy at 298.15K | -233.624932 |
HF Energy | -233.613698 |
Nuclear repulsion energy | 185.442236 |
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' | 3929 | 3929 | 36.78 | |||
2 | A' | 3121 | 3121 | 28.13 | |||
3 | A' | 3058 | 3058 | 38.71 | |||
4 | A' | 3041 | 3041 | 28.07 | |||
5 | A' | 3038 | 3038 | 10.74 | |||
6 | A' | 3006 | 3006 | 45.45 | |||
7 | A' | 1533 | 1533 | 3.23 | |||
8 | A' | 1512 | 1512 | 7.30 | |||
9 | A' | 1500 | 1500 | 1.21 | |||
10 | A' | 1493 | 1493 | 0.28 | |||
11 | A' | 1473 | 1473 | 4.52 | |||
12 | A' | 1414 | 1414 | 4.34 | |||
13 | A' | 1399 | 1399 | 4.40 | |||
14 | A' | 1321 | 1321 | 33.92 | |||
15 | A' | 1259 | 1259 | 40.18 | |||
16 | A' | 1137 | 1137 | 24.04 | |||
17 | A' | 1110 | 1110 | 56.53 | |||
18 | A' | 1087 | 1087 | 7.62 | |||
19 | A' | 1031 | 1031 | 0.78 | |||
20 | A' | 917 | 917 | 12.41 | |||
21 | A' | 448 | 448 | 13.11 | |||
22 | A' | 401 | 401 | 0.09 | |||
23 | A' | 186 | 186 | 2.30 | |||
24 | A" | 3116 | 3116 | 67.83 | |||
25 | A" | 3104 | 3104 | 12.43 | |||
26 | A" | 3070 | 3070 | 3.20 | |||
27 | A" | 3040 | 3040 | 40.21 | |||
28 | A" | 1503 | 1503 | 9.28 | |||
29 | A" | 1331 | 1331 | 0.08 | |||
30 | A" | 1325 | 1325 | 0.52 | |||
31 | A" | 1253 | 1253 | 0.30 | |||
32 | A" | 1192 | 1192 | 2.43 | |||
33 | A" | 955 | 955 | 0.30 | |||
34 | A" | 818 | 818 | 1.37 | |||
35 | A" | 744 | 744 | 2.35 | |||
36 | A" | 362 | 362 | 126.48 | |||
37 | A" | 228 | 228 | 0.43 | |||
38 | A" | 118 | 118 | 1.25 | |||
39 | A" | 98 | 98 | 2.21 |
A | B | C |
---|---|---|
0.62483 | 0.06650 | 0.06291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.351 | -0.349 | 0.000 |
C2 | 0.000 | 0.337 | 0.000 |
C3 | -1.165 | -0.649 | 0.000 |
C4 | -2.518 | 0.058 | 0.000 |
O5 | 2.349 | 0.658 | 0.000 |
H6 | 1.439 | -0.990 | 0.888 |
H7 | 1.439 | -0.990 | -0.888 |
H8 | -0.056 | 0.987 | 0.879 |
H9 | -0.056 | 0.987 | -0.879 |
H10 | -1.092 | -1.301 | 0.877 |
H11 | -1.092 | -1.301 | -0.877 |
H12 | -3.344 | -0.656 | 0.000 |
H13 | -2.623 | 0.694 | 0.882 |
H14 | -2.623 | 0.694 | -0.882 |
H15 | 3.208 | 0.233 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5155 | 2.5341 | 3.8912 | 1.4174 | 1.0989 | 1.0989 | 2.1302 | 2.1302 | 2.7647 | 2.7647 | 4.7059 | 4.2028 | 4.2028 | 1.9458 | C2 | 1.5155 | 1.5257 | 2.5338 | 2.3707 | 2.1493 | 2.1493 | 1.0948 | 1.0948 | 2.1545 | 2.1545 | 3.4886 | 2.7904 | 2.7904 | 3.2099 | C3 | 2.5341 | 1.5257 | 1.5267 | 3.7488 | 2.7719 | 2.7719 | 2.1628 | 2.1628 | 1.0955 | 1.0955 | 2.1795 | 2.1696 | 2.1696 | 4.4611 | C4 | 3.8912 | 2.5338 | 1.5267 | 4.9042 | 4.1886 | 4.1886 | 2.7751 | 2.7751 | 2.1564 | 2.1564 | 1.0914 | 1.0929 | 1.0929 | 5.7293 | O5 | 1.4174 | 2.3707 | 3.7488 | 4.9042 | 2.0820 | 2.0820 | 2.5813 | 2.5813 | 4.0550 | 4.0550 | 5.8429 | 5.0497 | 5.0497 | 0.9588 | H6 | 1.0989 | 2.1493 | 2.7719 | 4.1886 | 2.0820 | 1.7763 | 2.4784 | 3.0439 | 2.5492 | 3.1008 | 4.8762 | 4.3971 | 4.7401 | 2.3274 | H7 | 1.0989 | 2.1493 | 2.7719 | 4.1886 | 2.0820 | 1.7763 | 3.0439 | 2.4784 | 3.1008 | 2.5492 | 4.8762 | 4.7401 | 4.3971 | 2.3274 | H8 | 2.1302 | 1.0948 | 2.1628 | 2.7751 | 2.5813 | 2.4784 | 3.0439 | 1.7581 | 2.5111 | 3.0644 | 3.7798 | 2.5839 | 3.1271 | 3.4633 | H9 | 2.1302 | 1.0948 | 2.1628 | 2.7751 | 2.5813 | 3.0439 | 2.4784 | 1.7581 | 3.0644 | 2.5111 | 3.7798 | 3.1271 | 2.5839 | 3.4633 | H10 | 2.7647 | 2.1545 | 1.0955 | 2.1564 | 4.0550 | 2.5492 | 3.1008 | 2.5111 | 3.0644 | 1.7545 | 2.5021 | 2.5148 | 3.0692 | 4.6486 | H11 | 2.7647 | 2.1545 | 1.0955 | 2.1564 | 4.0550 | 3.1008 | 2.5492 | 3.0644 | 2.5111 | 1.7545 | 2.5021 | 3.0692 | 2.5148 | 4.6486 | H12 | 4.7059 | 3.4886 | 2.1795 | 1.0914 | 5.8429 | 4.8762 | 4.8762 | 3.7798 | 3.7798 | 2.5021 | 2.5021 | 1.7667 | 1.7667 | 6.6126 | H13 | 4.2028 | 2.7904 | 2.1696 | 1.0929 | 5.0497 | 4.3971 | 4.7401 | 2.5839 | 3.1271 | 2.5148 | 3.0692 | 1.7667 | 1.7644 | 5.9156 | H14 | 4.2028 | 2.7904 | 2.1696 | 1.0929 | 5.0497 | 4.7401 | 4.3971 | 3.1271 | 2.5839 | 3.0692 | 2.5148 | 1.7667 | 1.7644 | 5.9156 | H15 | 1.9458 | 3.2099 | 4.4611 | 5.7293 | 0.9588 | 2.3274 | 2.3274 | 3.4633 | 3.4633 | 4.6486 | 4.6486 | 6.6126 | 5.9156 | 5.9156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.869 | C1 | C2 | H8 | 108.309 | |
C1 | C2 | H9 | 108.309 | C1 | O5 | H15 | 108.402 | |
C2 | C1 | O5 | 107.817 | C2 | C1 | H6 | 109.557 | |
C2 | C1 | H7 | 109.557 | C2 | C3 | C4 | 112.223 | |
C2 | C3 | H10 | 109.468 | C2 | C3 | H11 | 109.468 | |
C3 | C2 | H8 | 110.162 | C3 | C2 | H9 | 110.162 | |
C3 | C4 | H12 | 111.628 | C3 | C4 | H13 | 110.749 | |
C3 | C4 | H14 | 110.749 | C4 | C3 | H10 | 109.550 | |
C4 | C3 | H11 | 109.550 | O5 | C1 | H6 | 111.028 | |
O5 | C1 | H7 | 111.028 | H6 | C1 | H7 | 107.845 | |
H8 | C2 | H9 | 106.821 | H10 | C3 | H11 | 106.412 | |
H12 | C4 | H13 | 107.958 | H12 | C4 | H14 | 107.958 | |
H13 | C4 | H14 | 107.647 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.041 | |||
2 | C | -0.310 | |||
3 | C | -0.319 | |||
4 | C | -0.379 | |||
5 | O | -0.427 | |||
6 | H | 0.115 | |||
7 | H | 0.115 | |||
8 | H | 0.151 | |||
9 | H | 0.151 | |||
10 | H | 0.141 | |||
11 | H | 0.141 | |||
12 | H | 0.138 | |||
13 | H | 0.136 | |||
14 | H | 0.136 | |||
15 | H | 0.253 |
x | y | z | Total | |
---|---|---|---|---|
0.304 | -1.567 | 0.000 | 1.596 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.898 | 0.034 | 0.000 |
y | 0.034 | 7.064 | 0.000 |
z | 0.000 | 0.000 | 6.552 |
<r2> | 185.831 |
---|---|
(<r2>)1/2 | 13.632 |