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 | -192.543488 |
Energy at 298.15K | -192.550503 |
HF Energy | -191.905302 |
Nuclear repulsion energy | 123.964103 |
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 | 3713 | 3713 | ||||
2 | A | 3253 | 3253 | ||||
3 | A | 3238 | 3238 | ||||
4 | A | 3164 | 3164 | ||||
5 | A | 3153 | 3153 | ||||
6 | A | 3128 | 3128 | ||||
7 | A | 1550 | 1550 | ||||
8 | A | 1492 | 1492 | ||||
9 | A | 1452 | 1452 | ||||
10 | A | 1334 | 1334 | ||||
11 | A | 1258 | 1258 | ||||
12 | A | 1220 | 1220 | ||||
13 | A | 1211 | 1211 | ||||
14 | A | 1157 | 1157 | ||||
15 | A | 1097 | 1097 | ||||
16 | A | 1086 | 1086 | ||||
17 | A | 1010 | 1010 | ||||
18 | A | 958 | 958 | ||||
19 | A | 857 | 857 | ||||
20 | A | 837 | 837 | ||||
21 | A | 776 | 776 | ||||
22 | A | 415 | 415 | ||||
23 | A | 409 | 409 | ||||
24 | A | 336 | 336 |
A | B | C |
---|---|---|
0.55526 | 0.22971 | 0.19816 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.235 | -0.014 | 0.487 |
C2 | 0.911 | -0.742 | -0.137 |
C3 | 0.885 | 0.775 | -0.139 |
O4 | -1.462 | -0.114 | -0.199 |
H5 | -0.313 | -0.020 | 1.578 |
H6 | 1.620 | -1.257 | 0.509 |
H7 | 0.699 | -1.242 | -1.080 |
H8 | 1.575 | 1.313 | 0.509 |
H9 | 0.667 | 1.263 | -1.087 |
H10 | -1.915 | 0.743 | -0.100 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4942 | 1.5063 | 1.4092 | 1.0936 | 2.2325 | 2.1988 | 2.2453 | 2.2186 | 1.9335 | C2 | 1.4942 | 1.5174 | 2.4555 | 2.2269 | 1.0885 | 1.0879 | 2.2554 | 2.2322 | 3.1924 | C3 | 1.5063 | 1.5174 | 2.5107 | 2.2387 | 2.2549 | 2.2335 | 1.0892 | 1.0887 | 2.8005 | O4 | 1.4092 | 2.4555 | 2.5107 | 2.1183 | 3.3624 | 2.5920 | 3.4301 | 2.6867 | 0.9741 | H5 | 1.0936 | 2.2269 | 2.2387 | 2.1183 | 2.5306 | 3.0951 | 2.5463 | 3.1155 | 2.4419 | H6 | 2.2325 | 1.0885 | 2.2549 | 3.3624 | 2.5306 | 1.8371 | 2.5703 | 3.1308 | 4.1063 | H7 | 2.1988 | 1.0879 | 2.2335 | 2.5920 | 3.0951 | 1.8371 | 3.1346 | 2.5051 | 3.4252 | H8 | 2.2453 | 2.2554 | 1.0892 | 3.4301 | 2.5463 | 2.5703 | 3.1346 | 1.8372 | 3.5884 | H9 | 2.2186 | 2.2322 | 1.0887 | 2.6867 | 3.1155 | 3.1308 | 2.5051 | 1.8372 | 2.8129 | H10 | 1.9335 | 3.1924 | 2.8005 | 0.9741 | 2.4419 | 4.1063 | 3.4252 | 3.5884 | 2.8129 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.015 | C1 | C2 | H6 | 118.791 | |
C1 | C2 | H7 | 115.869 | C1 | C3 | C2 | 59.228 | |
C1 | C3 | H8 | 118.908 | C1 | C3 | H9 | 116.592 | |
C1 | O4 | H10 | 107.023 | C2 | C1 | C3 | 60.757 | |
C2 | C1 | O4 | 115.472 | C2 | C1 | H5 | 117.923 | |
C2 | C3 | H8 | 118.914 | C2 | C3 | H9 | 116.900 | |
C3 | C1 | O4 | 118.856 | C3 | C1 | H5 | 118.003 | |
C3 | C2 | H6 | 118.915 | C3 | C2 | H7 | 117.069 | |
O4 | C1 | H5 | 115.052 | H6 | C2 | H7 | 115.144 | |
H8 | C3 | H9 | 115.038 |