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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -190.913265 |
Energy at 298.15K | -190.922089 |
HF Energy | -190.713516 |
Nuclear repulsion energy | 130.619109 |
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' | 3561 | 3105 | 1.76 | |||
2 | A' | 3516 | 3066 | 3.33 | |||
3 | A' | 3380 | 2947 | 1.37 | |||
4 | A' | 3324 | 2898 | 12.90 | |||
5 | A' | 3308 | 2885 | 13.89 | |||
6 | A' | 1744 | 1521 | 0.83 | |||
7 | A' | 1731 | 1509 | 2.30 | |||
8 | A' | 1723 | 1502 | 2.65 | |||
9 | A' | 1646 | 1435 | 7.01 | |||
10 | A' | 1617 | 1410 | 4.50 | |||
11 | A' | 1553 | 1354 | 45.59 | |||
12 | A' | 1344 | 1172 | 7.29 | |||
13 | A' | 1273 | 1110 | 7.00 | |||
14 | A' | 1201 | 1047 | 2.23 | |||
15 | A' | 1134 | 988 | 1.67 | |||
16 | A' | 962 | 838 | 0.17 | |||
17 | A' | 504 | 439 | 0.25 | |||
18 | A' | 305 | 266 | 1.19 | |||
19 | A" | 3565 | 3108 | 2.04 | |||
20 | A" | 3462 | 3019 | 12.56 | |||
21 | A" | 3429 | 2990 | 19.17 | |||
22 | A" | 1721 | 1501 | 0.84 | |||
23 | A" | 1707 | 1488 | 1.75 | |||
24 | A" | 1417 | 1235 | 0.26 | |||
25 | A" | 1267 | 1104 | 10.64 | |||
26 | A" | 1228 | 1071 | 1.35 | |||
27 | A" | 898 | 783 | 0.23 | |||
28 | A" | 264 | 230 | 1.82 | |||
29 | A" | 201 | 175 | 0.00 | |||
30 | A" | 128 | 111 | 1.74 |
A | B | C |
---|---|---|
0.87565 | 0.13414 | 0.12470 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.374 | 1.212 | 0.000 |
O2 | -0.017 | 0.768 | 0.000 |
C3 | 0.000 | -0.697 | 0.000 |
C4 | -1.479 | -1.192 | 0.000 |
H5 | 1.362 | 2.321 | 0.000 |
H6 | 1.931 | 0.865 | 0.899 |
H7 | 1.931 | 0.865 | -0.899 |
H8 | 0.532 | -1.094 | -0.897 |
H9 | 0.532 | -1.094 | 0.897 |
H10 | -1.509 | -2.295 | 0.000 |
H11 | -2.008 | -0.824 | 0.895 |
H12 | -2.008 | -0.824 | -0.895 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4597 | 2.3522 | 3.7313 | 1.1085 | 1.1135 | 1.1135 | 2.6140 | 2.6140 | 4.5405 | 4.0477 | 4.0477 | O2 | 1.4597 | 1.4645 | 2.4455 | 2.0772 | 2.1475 | 2.1475 | 2.1381 | 2.1381 | 3.4071 | 2.7018 | 2.7018 | C3 | 2.3522 | 1.4645 | 1.5600 | 3.3111 | 2.6416 | 2.6416 | 1.1165 | 1.1165 | 2.1984 | 2.2019 | 2.2019 | C4 | 3.7313 | 2.4455 | 1.5600 | 4.5186 | 4.0833 | 4.0833 | 2.2049 | 2.2049 | 1.1032 | 1.1028 | 1.1028 | H5 | 1.1085 | 2.0772 | 3.3111 | 4.5186 | 1.8031 | 1.8031 | 3.6271 | 3.6271 | 5.4365 | 4.6958 | 4.6958 | H6 | 1.1135 | 2.1475 | 2.6416 | 4.0833 | 1.8031 | 1.7986 | 3.0039 | 2.4073 | 4.7575 | 4.2858 | 4.6464 | H7 | 1.1135 | 2.1475 | 2.6416 | 4.0833 | 1.8031 | 1.7986 | 2.4073 | 3.0039 | 4.7575 | 4.6464 | 4.2858 | H8 | 2.6140 | 2.1381 | 1.1165 | 2.2049 | 3.6271 | 3.0039 | 2.4073 | 1.7949 | 2.5332 | 3.1206 | 2.5543 | H9 | 2.6140 | 2.1381 | 1.1165 | 2.2049 | 3.6271 | 2.4073 | 3.0039 | 1.7949 | 2.5332 | 2.5543 | 3.1206 | H10 | 4.5405 | 3.4071 | 2.1984 | 1.1032 | 5.4365 | 4.7575 | 4.7575 | 2.5332 | 2.5332 | 1.7926 | 1.7926 | H11 | 4.0477 | 2.7018 | 2.2019 | 1.1028 | 4.6958 | 4.2858 | 4.6464 | 3.1206 | 2.5543 | 1.7926 | 1.7904 | H12 | 4.0477 | 2.7018 | 2.2019 | 1.1028 | 4.6958 | 4.6464 | 4.2858 | 2.5543 | 3.1206 | 1.7926 | 1.7904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 107.102 | O2 | C1 | H5 | 107.160 | |
O2 | C1 | H6 | 112.436 | O2 | C1 | H7 | 112.436 | |
O2 | C3 | C4 | 107.874 | O2 | C3 | H8 | 111.161 | |
O2 | C3 | H9 | 111.161 | C3 | C4 | H10 | 110.087 | |
C3 | C4 | H11 | 110.386 | C3 | C4 | H12 | 110.386 | |
C4 | C3 | H8 | 109.826 | C4 | C3 | H9 | 109.826 | |
H5 | C1 | H6 | 108.476 | H5 | C1 | H7 | 108.476 | |
H6 | C1 | H7 | 107.729 | H8 | C3 | H9 | 106.997 | |
H10 | C4 | H11 | 108.702 | H10 | C4 | H12 | 108.702 | |
H11 | C4 | H12 | 108.528 |