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 | -270.262717 |
Energy at 298.15K | -270.271394 |
HF Energy | -269.975153 |
Nuclear repulsion energy | 230.343742 |
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' | 3293 | 3293 | 5.86 | |||
2 | A' | 3217 | 3217 | 10.20 | |||
3 | A' | 3208 | 3208 | 8.95 | |||
4 | A' | 3191 | 3191 | 9.21 | |||
5 | A' | 3081 | 3081 | 3.14 | |||
6 | A' | 1781 | 1781 | 99.71 | |||
7 | A' | 1528 | 1528 | 9.96 | |||
8 | A' | 1502 | 1502 | 11.32 | |||
9 | A' | 1443 | 1443 | 100.58 | |||
10 | A' | 1409 | 1409 | 7.51 | |||
11 | A' | 1244 | 1244 | 10.69 | |||
12 | A' | 1215 | 1215 | 83.30 | |||
13 | A' | 1128 | 1128 | 12.35 | |||
14 | A' | 1089 | 1089 | 10.80 | |||
15 | A' | 989 | 989 | 46.50 | |||
16 | A' | 936 | 936 | 15.34 | |||
17 | A' | 821 | 821 | 2.07 | |||
18 | A' | 764 | 764 | 0.16 | |||
19 | A' | 595 | 595 | 10.80 | |||
20 | A' | 376 | 376 | 4.25 | |||
21 | A' | 244 | 244 | 4.44 | |||
22 | A" | 3281 | 3281 | 0.48 | |||
23 | A" | 3189 | 3189 | 13.23 | |||
24 | A" | 3151 | 3151 | 9.10 | |||
25 | A" | 1513 | 1513 | 8.60 | |||
26 | A" | 1488 | 1488 | 2.44 | |||
27 | A" | 1235 | 1235 | 0.11 | |||
28 | A" | 1150 | 1150 | 1.74 | |||
29 | A" | 1115 | 1115 | 1.73 | |||
30 | A" | 1067 | 1067 | 4.09 | |||
31 | A" | 896 | 896 | 0.00 | |||
32 | A" | 847 | 847 | 4.28 | |||
33 | A" | 608 | 608 | 1.82 | |||
34 | A" | 261 | 261 | 0.44 | |||
35 | A" | 143 | 143 | 0.06 | |||
36 | A" | 73 | 73 | 1.93 |
A | B | C |
---|---|---|
0.24016 | 0.08772 | 0.07662 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.482 | -0.550 | 0.000 |
C2 | -0.275 | -0.757 | 0.000 |
C3 | 0.298 | -2.158 | 0.000 |
C4 | 0.703 | 0.369 | 0.000 |
C5 | 0.298 | 1.630 | 0.744 |
C6 | 0.298 | 1.630 | -0.744 |
H7 | -0.510 | -2.887 | 0.000 |
H8 | 0.930 | -2.304 | -0.879 |
H9 | 0.930 | -2.304 | 0.879 |
H10 | 1.754 | 0.103 | 0.000 |
H11 | -0.663 | 1.586 | 1.241 |
H12 | 1.077 | 2.167 | 1.268 |
H13 | -0.663 | 1.586 | -1.241 |
H14 | 1.077 | 2.167 | -1.268 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2248 | 2.3985 | 2.3709 | 2.9113 | 2.9113 | 2.5314 | 3.1098 | 3.1098 | 3.3013 | 2.6032 | 3.9427 | 2.6032 | 3.9427 | C2 | 1.2248 | 1.5131 | 1.4918 | 2.5656 | 2.5656 | 2.1427 | 2.1494 | 2.1494 | 2.2039 | 2.6802 | 3.4628 | 2.6802 | 3.4628 | C3 | 2.3985 | 1.5131 | 2.5589 | 3.8605 | 3.8605 | 1.0878 | 1.0932 | 1.0932 | 2.6893 | 4.0598 | 4.5743 | 4.0598 | 4.5743 | C4 | 2.3709 | 1.4918 | 2.5589 | 1.5197 | 1.5197 | 3.4744 | 2.8232 | 2.8232 | 1.0834 | 2.2111 | 2.2323 | 2.2111 | 2.2323 | C5 | 2.9113 | 2.5656 | 3.8605 | 1.5197 | 1.4874 | 4.6489 | 4.3032 | 3.9877 | 2.2374 | 1.0823 | 1.0823 | 2.2051 | 2.2233 | C6 | 2.9113 | 2.5656 | 3.8605 | 1.5197 | 1.4874 | 4.6489 | 3.9877 | 4.3032 | 2.2374 | 2.2051 | 2.2233 | 1.0823 | 1.0823 | H7 | 2.5314 | 2.1427 | 1.0878 | 3.4744 | 4.6489 | 4.6489 | 1.7848 | 1.7848 | 3.7503 | 4.6451 | 5.4475 | 4.6451 | 5.4475 | H8 | 3.1098 | 2.1494 | 1.0932 | 2.8232 | 4.3032 | 3.9877 | 1.7848 | 1.7588 | 2.6922 | 4.7087 | 4.9629 | 4.2199 | 4.4912 | H9 | 3.1098 | 2.1494 | 1.0932 | 2.8232 | 3.9877 | 4.3032 | 1.7848 | 1.7588 | 2.6922 | 4.2199 | 4.4912 | 4.7087 | 4.9629 | H10 | 3.3013 | 2.2039 | 2.6893 | 1.0834 | 2.2374 | 2.2374 | 3.7503 | 2.6922 | 2.6922 | 3.0950 | 2.5153 | 3.0950 | 2.5153 | H11 | 2.6032 | 2.6802 | 4.0598 | 2.2111 | 1.0823 | 2.2051 | 4.6451 | 4.7087 | 4.2199 | 3.0950 | 1.8347 | 2.4817 | 3.1080 | H12 | 3.9427 | 3.4628 | 4.5743 | 2.2323 | 1.0823 | 2.2233 | 5.4475 | 4.9629 | 4.4912 | 2.5153 | 1.8347 | 3.1080 | 2.5359 | H13 | 2.6032 | 2.6802 | 4.0598 | 2.2111 | 2.2051 | 1.0823 | 4.6451 | 4.2199 | 4.7087 | 3.0950 | 2.4817 | 3.1080 | 1.8347 | H14 | 3.9427 | 3.4628 | 4.5743 | 2.2323 | 2.2233 | 1.0823 | 5.4475 | 4.4912 | 4.9629 | 2.5153 | 3.1080 | 2.5359 | 1.8347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.982 | O1 | C2 | C4 | 121.255 | |
C2 | C3 | H7 | 109.858 | C2 | C3 | H8 | 110.072 | |
C2 | C3 | H9 | 110.072 | C2 | C4 | C5 | 116.840 | |
C2 | C4 | C6 | 116.840 | C2 | C4 | H10 | 116.808 | |
C3 | C2 | C4 | 116.763 | C4 | C5 | C6 | 60.702 | |
C4 | C5 | H11 | 115.342 | C4 | C5 | H12 | 117.174 | |
C4 | C6 | C5 | 60.702 | C4 | C6 | H13 | 115.342 | |
C4 | C6 | H14 | 117.174 | C5 | C4 | C6 | 58.595 | |
C5 | C4 | H10 | 117.535 | C5 | C6 | H13 | 117.348 | |
C5 | C6 | H14 | 118.974 | C6 | C4 | H10 | 117.535 | |
C6 | C5 | H11 | 117.348 | C6 | C5 | H12 | 118.974 | |
H7 | C3 | H8 | 109.843 | H7 | C3 | H9 | 109.843 | |
H8 | C3 | H9 | 107.113 | H11 | C5 | H12 | 115.904 | |
H13 | C6 | H14 | 115.904 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.461 | |||
2 | C | 0.442 | |||
3 | C | -0.401 | |||
4 | C | -0.190 | |||
5 | C | -0.218 | |||
6 | C | -0.218 | |||
7 | H | 0.140 | |||
8 | H | 0.132 | |||
9 | H | 0.132 | |||
10 | H | 0.108 | |||
11 | H | 0.145 | |||
12 | H | 0.122 | |||
13 | H | 0.145 | |||
14 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
2.718 | -0.001 | 0.000 | 2.718 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.650 | 0.210 | 0.000 |
y | 0.210 | 8.981 | 0.000 |
z | 0.000 | 0.000 | 6.441 |
<r2> | 167.976 |
---|---|
(<r2>)1/2 | 12.961 |