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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -192.576604 |
Energy at 298.15K | -192.583654 |
HF Energy | -191.927552 |
Nuclear repulsion energy | 124.146290 |
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 | 3878 | 3666 | 26.31 | |||
2 | A | 3309 | 3129 | 13.34 | |||
3 | A | 3294 | 3114 | 3.08 | |||
4 | A | 3215 | 3040 | 7.61 | |||
5 | A | 3204 | 3029 | 16.56 | |||
6 | A | 3199 | 3024 | 23.84 | |||
7 | A | 1563 | 1478 | 13.08 | |||
8 | A | 1505 | 1423 | 0.98 | |||
9 | A | 1448 | 1369 | 16.85 | |||
10 | A | 1317 | 1245 | 61.01 | |||
11 | A | 1263 | 1194 | 54.48 | |||
12 | A | 1231 | 1164 | 0.38 | |||
13 | A | 1215 | 1149 | 7.06 | |||
14 | A | 1169 | 1105 | 1.17 | |||
15 | A | 1116 | 1055 | 2.44 | |||
16 | A | 1103 | 1043 | 17.88 | |||
17 | A | 1014 | 959 | 12.95 | |||
18 | A | 967 | 914 | 27.53 | |||
19 | A | 864 | 817 | 10.84 | |||
20 | A | 840 | 794 | 9.64 | |||
21 | A | 778 | 736 | 5.18 | |||
22 | A | 419 | 396 | 18.81 | |||
23 | A | 414 | 391 | 7.20 | |||
24 | A | 329 | 311 | 126.13 |
A | B | C |
---|---|---|
0.55751 | 0.22974 | 0.19815 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.232 | -0.015 | 0.486 |
C2 | 0.910 | -0.743 | -0.139 |
C3 | 0.886 | 0.775 | -0.137 |
O4 | -1.464 | -0.112 | -0.196 |
H5 | -0.314 | -0.024 | 1.568 |
H6 | 1.614 | -1.252 | 0.505 |
H7 | 0.703 | -1.235 | -1.080 |
H8 | 1.569 | 1.306 | 0.513 |
H9 | 0.674 | 1.262 | -1.080 |
H10 | -1.918 | 0.736 | -0.117 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4920 | 1.5044 | 1.4112 | 1.0853 | 2.2228 | 2.1941 | 2.2342 | 2.2145 | 1.9407 | C2 | 1.4920 | 1.5180 | 2.4572 | 2.2204 | 1.0817 | 1.0815 | 2.2486 | 2.2272 | 3.1910 | C3 | 1.5044 | 1.5180 | 2.5123 | 2.2326 | 2.2478 | 2.2276 | 1.0823 | 1.0821 | 2.8038 | O4 | 1.4112 | 2.4572 | 2.5123 | 2.1083 | 3.3566 | 2.5956 | 3.4225 | 2.6904 | 0.9645 | H5 | 1.0853 | 2.2204 | 2.2326 | 2.1083 | 2.5211 | 3.0841 | 2.5347 | 3.1048 | 2.4472 | H6 | 2.2228 | 1.0817 | 2.2478 | 3.3566 | 2.5211 | 1.8280 | 2.5583 | 3.1174 | 4.1001 | H7 | 2.1941 | 1.0815 | 2.2276 | 2.5956 | 3.0841 | 1.8280 | 3.1213 | 2.4973 | 3.4171 | H8 | 2.2342 | 2.2486 | 1.0823 | 3.4225 | 2.5347 | 2.5583 | 3.1213 | 1.8280 | 3.5889 | H9 | 2.2145 | 2.2272 | 1.0821 | 2.6904 | 3.1048 | 3.1174 | 2.4973 | 1.8280 | 2.8142 | H10 | 1.9407 | 3.1910 | 2.8038 | 0.9645 | 2.4472 | 4.1001 | 3.4171 | 3.5889 | 2.8142 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.964 | C1 | C2 | H6 | 118.591 | |
C1 | C2 | H7 | 116.072 | C1 | C3 | C2 | 59.160 | |
C1 | C3 | H8 | 118.558 | C1 | C3 | H9 | 116.840 | |
C1 | O4 | H10 | 108.080 | C2 | C1 | C3 | 60.876 | |
C2 | C1 | O4 | 115.614 | C2 | C1 | H5 | 118.110 | |
C2 | C3 | H8 | 118.744 | C2 | C3 | H9 | 116.874 | |
C3 | C1 | O4 | 118.982 | C3 | C1 | H5 | 118.201 | |
C3 | C2 | H6 | 118.717 | C3 | C2 | H7 | 116.949 | |
O4 | C1 | H5 | 114.610 | H6 | C2 | H7 | 115.360 | |
H8 | C3 | H9 | 115.245 |