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 | -192.647778 |
Energy at 298.15K | -192.654903 |
HF Energy | -191.979229 |
Nuclear repulsion energy | 124.629271 |
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 | 3924 | 3670 | 27.63 | |||
2 | A | 3305 | 3091 | 12.87 | |||
3 | A | 3290 | 3077 | 2.60 | |||
4 | A | 3210 | 3002 | 7.19 | |||
5 | A | 3200 | 2993 | 18.00 | |||
6 | A | 3197 | 2990 | 19.02 | |||
7 | A | 1552 | 1451 | 13.92 | |||
8 | A | 1496 | 1399 | 1.56 | |||
9 | A | 1456 | 1362 | 8.39 | |||
10 | A | 1345 | 1258 | 70.60 | |||
11 | A | 1271 | 1189 | 49.03 | |||
12 | A | 1233 | 1153 | 0.59 | |||
13 | A | 1229 | 1150 | 3.88 | |||
14 | A | 1176 | 1100 | 0.69 | |||
15 | A | 1120 | 1047 | 2.04 | |||
16 | A | 1106 | 1034 | 16.75 | |||
17 | A | 1020 | 954 | 12.42 | |||
18 | A | 967 | 905 | 27.12 | |||
19 | A | 868 | 812 | 9.54 | |||
20 | A | 844 | 790 | 8.57 | |||
21 | A | 784 | 733 | 4.77 | |||
22 | A | 430 | 403 | 27.93 | |||
23 | A | 424 | 396 | 3.83 | |||
24 | A | 355 | 332 | 108.33 |
A | B | C |
---|---|---|
0.56005 | 0.23200 | 0.19991 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.235 | -0.023 | 0.484 |
C2 | 0.911 | -0.738 | -0.143 |
C3 | 0.876 | 0.777 | -0.132 |
O4 | -1.459 | -0.114 | -0.192 |
H5 | -0.312 | -0.036 | 1.564 |
H6 | 1.619 | -1.240 | 0.498 |
H7 | 0.707 | -1.221 | -1.087 |
H8 | 1.555 | 1.303 | 0.522 |
H9 | 0.658 | 1.263 | -1.072 |
H10 | -1.870 | 0.750 | -0.138 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4889 | 1.5009 | 1.4015 | 1.0832 | 2.2174 | 2.1884 | 2.2278 | 2.2076 | 1.9136 | C2 | 1.4889 | 1.5156 | 2.4511 | 2.2148 | 1.0794 | 1.0795 | 2.2412 | 2.2210 | 3.1545 | C3 | 1.5009 | 1.5156 | 2.4991 | 2.2248 | 2.2403 | 2.2209 | 1.0800 | 1.0802 | 2.7461 | O4 | 1.4015 | 2.4511 | 2.4991 | 2.0994 | 3.3495 | 2.5916 | 3.4059 | 2.6740 | 0.9583 | H5 | 1.0832 | 2.2148 | 2.2248 | 2.0994 | 2.5131 | 3.0777 | 2.5229 | 3.0951 | 2.4386 | H6 | 2.2174 | 1.0794 | 2.2403 | 3.3495 | 2.5131 | 1.8291 | 2.5437 | 3.1076 | 4.0673 | H7 | 2.1884 | 1.0795 | 2.2209 | 2.5916 | 3.0777 | 1.8291 | 3.1109 | 2.4851 | 3.3804 | H8 | 2.2278 | 2.2412 | 1.0800 | 3.4059 | 2.5229 | 2.5437 | 3.1109 | 1.8295 | 3.5322 | H9 | 2.2076 | 2.2210 | 1.0802 | 2.6740 | 3.0951 | 3.1076 | 2.4851 | 1.8295 | 2.7436 | H10 | 1.9136 | 3.1545 | 2.7461 | 0.9583 | 2.4386 | 4.0673 | 3.3804 | 3.5322 | 2.7436 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.933 | C1 | C2 | H6 | 118.524 | |
C1 | C2 | H7 | 115.955 | C1 | C3 | C2 | 59.150 | |
C1 | C3 | H8 | 118.443 | C1 | C3 | H9 | 116.638 | |
C1 | O4 | H10 | 106.864 | C2 | C1 | C3 | 60.917 | |
C2 | C1 | O4 | 115.955 | C2 | C1 | H5 | 118.012 | |
C2 | C3 | H8 | 118.449 | C2 | C3 | H9 | 116.651 | |
C3 | C1 | O4 | 118.824 | C3 | C1 | H5 | 117.944 | |
C3 | C2 | H6 | 118.409 | C3 | C2 | H7 | 116.692 | |
O4 | C1 | H5 | 114.726 | H6 | C2 | H7 | 115.829 | |
H8 | C3 | H9 | 115.752 |