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 | -191.204234 |
Energy at 298.15K | -191.211275 |
HF Energy | -190.831425 |
Nuclear repulsion energy | 123.045748 |
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 | 3610 | 3373 | 1.26 | |||
2 | A | 3335 | 3116 | 8.70 | |||
3 | A | 3317 | 3099 | 2.04 | |||
4 | A | 3241 | 3028 | 4.17 | |||
5 | A | 3229 | 3017 | 9.09 | |||
6 | A | 3216 | 3005 | 29.57 | |||
7 | A | 1574 | 1471 | 5.50 | |||
8 | A | 1548 | 1447 | 4.48 | |||
9 | A | 1485 | 1388 | 3.00 | |||
10 | A | 1352 | 1264 | 73.55 | |||
11 | A | 1258 | 1176 | 0.73 | |||
12 | A | 1228 | 1147 | 11.27 | |||
13 | A | 1218 | 1138 | 24.08 | |||
14 | A | 1206 | 1127 | 26.03 | |||
15 | A | 1169 | 1092 | 3.03 | |||
16 | A | 1147 | 1072 | 21.11 | |||
17 | A | 990 | 925 | 8.36 | |||
18 | A | 952 | 889 | 25.49 | |||
19 | A | 863 | 807 | 10.92 | |||
20 | A | 836 | 781 | 3.54 | |||
21 | A | 788 | 736 | 6.71 | |||
22 | A | 407 | 381 | 23.17 | |||
23 | A | 388 | 363 | 10.84 | |||
24 | A | 346 | 323 | 136.67 |
A | B | C |
---|---|---|
0.54745 | 0.22551 | 0.19483 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.228 | -0.009 | 0.500 |
C2 | 0.913 | -0.754 | -0.140 |
C3 | 0.899 | 0.780 | -0.146 |
O4 | -1.477 | -0.112 | -0.199 |
H5 | -0.289 | -0.006 | 1.582 |
H6 | 1.622 | -1.265 | 0.494 |
H7 | 0.672 | -1.241 | -1.073 |
H8 | 1.594 | 1.304 | 0.495 |
H9 | 0.674 | 1.255 | -1.089 |
H10 | -1.955 | 0.744 | -0.103 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5057 | 1.5200 | 1.4353 | 1.0835 | 2.2365 | 2.1917 | 2.2458 | 2.2223 | 1.9776 | C2 | 1.5057 | 1.5334 | 2.4753 | 2.2286 | 1.0800 | 1.0797 | 2.2586 | 2.2350 | 3.2352 | C3 | 1.5200 | 1.5334 | 2.5388 | 2.2394 | 2.2609 | 2.2345 | 1.0804 | 1.0805 | 2.8548 | O4 | 1.4353 | 2.4753 | 2.5388 | 2.1443 | 3.3787 | 2.5798 | 3.4522 | 2.6997 | 0.9846 | H5 | 1.0835 | 2.2286 | 2.2394 | 2.1443 | 2.5333 | 3.0814 | 2.5386 | 3.1073 | 2.4857 | H6 | 2.2365 | 1.0800 | 2.2609 | 3.3787 | 2.5333 | 1.8329 | 2.5693 | 3.1239 | 4.1455 | H7 | 2.1917 | 1.0797 | 2.2345 | 2.5798 | 3.0814 | 1.8329 | 3.1278 | 2.4962 | 3.4319 | H8 | 2.2458 | 2.2586 | 1.0804 | 3.4522 | 2.5386 | 2.5693 | 3.1278 | 1.8322 | 3.6420 | H9 | 2.2223 | 2.2350 | 1.0805 | 2.6997 | 3.1073 | 3.1239 | 2.4962 | 1.8322 | 2.8539 | H10 | 1.9776 | 3.2352 | 2.8548 | 0.9846 | 2.4857 | 4.1455 | 3.4319 | 3.6420 | 2.8539 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.012 | C1 | C2 | H6 | 118.833 | |
C1 | C2 | H7 | 114.934 | C1 | C3 | C2 | 59.089 | |
C1 | C3 | H8 | 118.473 | C1 | C3 | H9 | 116.403 | |
C1 | O4 | H10 | 108.169 | C2 | C1 | C3 | 60.898 | |
C2 | C1 | O4 | 114.611 | C2 | C1 | H5 | 117.881 | |
C2 | C3 | H8 | 118.534 | C2 | C3 | H9 | 116.458 | |
C3 | C1 | O4 | 118.398 | C3 | C1 | H5 | 117.688 | |
C3 | C2 | H6 | 118.768 | C3 | C2 | H7 | 116.468 | |
O4 | C1 | H5 | 116.014 | H6 | C2 | H7 | 116.132 | |
H8 | C3 | H9 | 115.960 |