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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -36.187533 |
Energy at 298.15K | -36.194522 |
HF Energy | -35.609059 |
Nuclear repulsion energy | 69.480068 |
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 | 3770 | 3592 | 22.55 | |||
2 | A | 3289 | 3134 | 13.69 | |||
3 | A | 3274 | 3119 | 3.43 | |||
4 | A | 3180 | 3030 | 9.33 | |||
5 | A | 3170 | 3020 | 22.51 | |||
6 | A | 3166 | 3016 | 20.63 | |||
7 | A | 1533 | 1461 | 13.28 | |||
8 | A | 1482 | 1412 | 2.15 | |||
9 | A | 1423 | 1356 | 8.77 | |||
10 | A | 1316 | 1253 | 85.84 | |||
11 | A | 1240 | 1182 | 42.44 | |||
12 | A | 1213 | 1155 | 0.12 | |||
13 | A | 1197 | 1141 | 9.70 | |||
14 | A | 1147 | 1093 | 1.21 | |||
15 | A | 1078 | 1027 | 10.12 | |||
16 | A | 1066 | 1016 | 16.91 | |||
17 | A | 997 | 950 | 13.31 | |||
18 | A | 947 | 902 | 29.70 | |||
19 | A | 850 | 810 | 10.87 | |||
20 | A | 824 | 785 | 8.04 | |||
21 | A | 761 | 725 | 4.33 | |||
22 | A | 412 | 392 | 28.09 | |||
23 | A | 405 | 386 | 4.96 | |||
24 | A | 328 | 313 | 118.90 |
A | B | C |
---|---|---|
0.54783 | 0.22745 | 0.19608 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.233 | -0.016 | 0.494 |
C2 | 0.913 | -0.751 | -0.142 |
C3 | 0.891 | 0.782 | -0.138 |
O4 | -1.473 | -0.113 | -0.197 |
H5 | -0.313 | -0.023 | 1.581 |
H6 | 1.624 | -1.260 | 0.501 |
H7 | 0.693 | -1.234 | -1.089 |
H8 | 1.583 | 1.310 | 0.512 |
H9 | 0.668 | 1.262 | -1.087 |
H10 | -1.896 | 0.760 | -0.124 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5030 | 1.5167 | 1.4222 | 1.0905 | 2.2361 | 2.2017 | 2.2486 | 2.2240 | 1.9365 | C2 | 1.5030 | 1.5333 | 2.4702 | 2.2368 | 1.0857 | 1.0856 | 2.2632 | 2.2374 | 3.1904 | C3 | 1.5167 | 1.5333 | 2.5279 | 2.2483 | 2.2627 | 2.2376 | 1.0865 | 1.0863 | 2.7872 | O4 | 1.4222 | 2.4702 | 2.5279 | 2.1251 | 3.3756 | 2.5967 | 3.4443 | 2.6957 | 0.9738 | H5 | 1.0905 | 2.2368 | 2.2483 | 2.1251 | 2.5401 | 3.1000 | 2.5521 | 3.1202 | 2.4554 | H6 | 2.2361 | 1.0857 | 2.2627 | 3.3756 | 2.5401 | 1.8427 | 2.5706 | 3.1305 | 4.1073 | H7 | 2.2017 | 1.0856 | 2.2376 | 2.5967 | 3.1000 | 1.8427 | 3.1343 | 2.4960 | 3.4081 | H8 | 2.2486 | 2.2632 | 1.0865 | 3.4443 | 2.5521 | 2.5706 | 3.1343 | 1.8429 | 3.5792 | H9 | 2.2240 | 2.2374 | 1.0863 | 2.6957 | 3.1202 | 3.1305 | 2.4960 | 1.8429 | 2.7851 | H10 | 1.9365 | 3.1904 | 2.7872 | 0.9738 | 2.4554 | 4.1073 | 3.4081 | 3.5792 | 2.7851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.926 | C1 | C2 | H6 | 118.603 | |
C1 | C2 | H7 | 115.597 | C1 | C3 | C2 | 59.047 | |
C1 | C3 | H8 | 118.559 | C1 | C3 | H9 | 116.412 | |
C1 | O4 | H10 | 106.342 | C2 | C1 | C3 | 61.027 | |
C2 | C1 | O4 | 115.201 | C2 | C1 | H5 | 118.321 | |
C2 | C3 | H8 | 118.522 | C2 | C3 | H9 | 116.280 | |
C3 | C1 | O4 | 118.636 | C3 | C1 | H5 | 118.244 | |
C3 | C2 | H6 | 118.532 | C3 | C2 | H7 | 116.343 | |
O4 | C1 | H5 | 114.866 | H6 | C2 | H7 | 116.134 | |
H8 | C3 | H9 | 116.031 |