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 | -34.708051 |
Energy at 298.15K | -34.711409 |
HF Energy | -34.324605 |
Nuclear repulsion energy | 53.411011 |
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' | 3608 | 3521 | 25.98 | |||
2 | A' | 3208 | 3131 | 5.34 | |||
3 | A' | 3071 | 2998 | 18.86 | |||
4 | A' | 1952 | 1905 | 27.77 | |||
5 | A' | 1510 | 1474 | 7.28 | |||
6 | A' | 1394 | 1361 | 46.92 | |||
7 | A' | 1250 | 1220 | 2.01 | |||
8 | A' | 1136 | 1109 | 104.76 | |||
9 | A' | 949 | 926 | 79.72 | |||
10 | A' | 910 | 889 | 120.91 | |||
11 | A' | 574 | 560 | 24.06 | |||
12 | A' | 213 | 208 | 0.39 | |||
13 | A" | 3170 | 3094 | 14.49 | |||
14 | A" | 1068 | 1042 | 0.92 | |||
15 | A" | 899 | 878 | 39.02 | |||
16 | A" | 607 | 592 | 0.59 | |||
17 | A" | 363 | 354 | 170.79 | |||
18 | A" | 262 | 256 | 2.51 |
A | B | C |
---|---|---|
1.35703 | 0.13721 | 0.12793 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.690 | -0.484 | 0.000 |
C2 | 0.000 | 0.666 | 0.000 |
C3 | -0.671 | 1.831 | 0.000 |
O4 | 0.111 | -1.805 | 0.000 |
H5 | 1.776 | -0.548 | 0.000 |
H6 | -0.955 | 2.327 | 0.934 |
H7 | -0.955 | 2.327 | -0.934 |
H8 | -0.873 | -1.749 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3413 | 2.6862 | 1.4417 | 1.0878 | 3.3891 | 3.3891 | 2.0108 | C2 | 1.3413 | 1.3451 | 2.4728 | 2.1516 | 2.1322 | 2.1322 | 2.5677 | C3 | 2.6862 | 1.3451 | 3.7192 | 3.4137 | 1.0952 | 1.0952 | 3.5862 | O4 | 1.4417 | 2.4728 | 3.7192 | 2.0858 | 4.3685 | 4.3685 | 0.9857 | H5 | 1.0878 | 2.1516 | 3.4137 | 2.0858 | 4.0747 | 4.0747 | 2.9085 | H6 | 3.3891 | 2.1322 | 1.0952 | 4.3685 | 4.0747 | 1.8684 | 4.1830 | H7 | 3.3891 | 2.1322 | 1.0952 | 4.3685 | 4.0747 | 1.8684 | 4.1830 | H8 | 2.0108 | 2.5677 | 3.5862 | 0.9857 | 2.9085 | 4.1830 | 4.1830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.953 | C1 | O4 | H8 | 110.453 | |
C2 | C1 | O4 | 125.343 | C2 | C1 | H5 | 124.354 | |
C2 | C3 | H6 | 121.459 | C2 | C3 | H7 | 121.459 | |
O4 | C1 | H5 | 110.303 | H6 | C3 | H7 | 117.083 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.028 | |||
2 | C | 0.055 | |||
3 | C | -0.403 | |||
4 | O | -0.590 | |||
5 | H | 0.192 | |||
6 | H | 0.171 | |||
7 | H | 0.171 | |||
8 | H | 0.376 |
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|
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |