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 | -269.109523 |
Energy at 298.15K | -269.115096 |
HF Energy | -268.776030 |
Nuclear repulsion energy | 194.046739 |
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' | 3278 | 3278 | 5.78 | |||
2 | A' | 3210 | 3210 | 4.37 | |||
3 | A' | 3195 | 3195 | 4.93 | |||
4 | A' | 3183 | 3183 | 5.00 | |||
5 | A' | 3162 | 3162 | 5.31 | |||
6 | A' | 2903 | 2903 | 97.60 | |||
7 | A' | 1773 | 1773 | 280.94 | |||
8 | A' | 1704 | 1704 | 49.77 | |||
9 | A' | 1654 | 1654 | 18.02 | |||
10 | A' | 1468 | 1468 | 3.69 | |||
11 | A' | 1429 | 1429 | 0.17 | |||
12 | A' | 1333 | 1333 | 2.51 | |||
13 | A' | 1324 | 1324 | 1.60 | |||
14 | A' | 1267 | 1267 | 2.99 | |||
15 | A' | 1201 | 1201 | 27.10 | |||
16 | A' | 1132 | 1132 | 99.96 | |||
17 | A' | 970 | 970 | 4.46 | |||
18 | A' | 600 | 600 | 14.27 | |||
19 | A' | 433 | 433 | 0.57 | |||
20 | A' | 382 | 382 | 3.63 | |||
21 | A' | 148 | 148 | 5.54 | |||
22 | A" | 1071 | 1071 | 30.44 | |||
23 | A" | 1038 | 1038 | 4.69 | |||
24 | A" | 1009 | 1009 | 6.79 | |||
25 | A" | 965 | 965 | 25.87 | |||
26 | A" | 891 | 891 | 5.62 | |||
27 | A" | 667 | 667 | 1.71 | |||
28 | A" | 289 | 289 | 5.42 | |||
29 | A" | 217 | 217 | 1.26 | |||
30 | A" | 99 | 99 | 2.71 |
A | B | C |
---|---|---|
0.96528 | 0.04486 | 0.04287 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.085 | -1.594 | 0.000 |
O2 | -1.068 | -2.807 | 0.000 |
C3 | 0.107 | -0.744 | 0.000 |
C4 | 0.000 | 0.597 | 0.000 |
C5 | 1.113 | 1.520 | 0.000 |
C6 | 0.966 | 2.851 | 0.000 |
H7 | -2.044 | -1.032 | 0.000 |
H8 | 1.069 | -1.244 | 0.000 |
H9 | -0.996 | 1.037 | 0.000 |
H10 | 2.109 | 1.087 | 0.000 |
H11 | -0.017 | 3.307 | 0.000 |
H12 | 1.816 | 3.519 | 0.000 |
C1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2127 | 1.4635 | 2.4449 | 3.8120 | 4.8947 | 1.1115 | 2.1822 | 2.6322 | 4.1692 | 5.0161 | 5.8783 | O2 | 1.2127 | 2.3736 | 3.5672 | 4.8457 | 6.0116 | 2.0249 | 2.6476 | 3.8440 | 5.0245 | 6.2034 | 6.9517 | C3 | 1.4635 | 2.3736 | 1.3452 | 2.4781 | 3.6957 | 2.1697 | 1.0846 | 2.0942 | 2.7126 | 4.0530 | 4.5926 | C4 | 2.4449 | 3.5672 | 1.3452 | 1.4465 | 2.4517 | 2.6139 | 2.1287 | 1.0885 | 2.1646 | 2.7102 | 3.4401 | C5 | 3.8120 | 4.8457 | 2.4781 | 1.4465 | 1.3384 | 4.0603 | 2.7644 | 2.1640 | 1.0855 | 2.1145 | 2.1183 | C6 | 4.8947 | 6.0116 | 3.6957 | 2.4517 | 1.3384 | 4.9127 | 4.0956 | 2.6715 | 2.1020 | 1.0836 | 1.0815 | H7 | 1.1115 | 2.0249 | 2.1697 | 2.6139 | 4.0603 | 4.9127 | 3.1202 | 2.3194 | 4.6618 | 4.7896 | 5.9676 | H8 | 2.1822 | 2.6476 | 1.0846 | 2.1287 | 2.7644 | 4.0956 | 3.1202 | 3.0764 | 2.5515 | 4.6787 | 4.8206 | H9 | 2.6322 | 3.8440 | 2.0942 | 1.0885 | 2.1640 | 2.6715 | 2.3194 | 3.0764 | 3.1047 | 2.4724 | 3.7506 | H10 | 4.1692 | 5.0245 | 2.7126 | 2.1646 | 1.0855 | 2.1020 | 4.6618 | 2.5515 | 3.1047 | 3.0741 | 2.4498 | H11 | 5.0161 | 6.2034 | 4.0530 | 2.7102 | 2.1145 | 1.0836 | 4.7896 | 4.6787 | 2.4724 | 3.0741 | 1.8453 | H12 | 5.8783 | 6.9517 | 4.5926 | 3.4401 | 2.1183 | 1.0815 | 5.9676 | 4.8206 | 3.7506 | 2.4498 | 1.8453 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 120.966 | C1 | C3 | H8 | 117.051 | |
O2 | C1 | C3 | 124.714 | O2 | C1 | H7 | 121.147 | |
C3 | C1 | H7 | 114.139 | C3 | C4 | C5 | 125.121 | |
C3 | C4 | H9 | 118.368 | C4 | C3 | H8 | 121.982 | |
C4 | C5 | C6 | 123.321 | C4 | C5 | H10 | 116.775 | |
C5 | C4 | H9 | 116.511 | C5 | C6 | H11 | 121.267 | |
C5 | C6 | H12 | 121.808 | C6 | C5 | H10 | 119.904 | |
H11 | C6 | H12 | 116.925 |