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 | -208.718383 |
Energy at 298.15K | -208.724892 |
HF Energy | -208.040411 |
Nuclear repulsion energy | 122.933649 |
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' | 4004 | 3699 | 83.20 | |||
2 | A' | 3716 | 3434 | 12.66 | |||
3 | A' | 3265 | 3017 | 10.16 | |||
4 | A' | 3164 | 2923 | 4.40 | |||
5 | A' | 1849 | 1708 | 286.62 | |||
6 | A' | 1557 | 1439 | 21.02 | |||
7 | A' | 1522 | 1406 | 81.39 | |||
8 | A' | 1458 | 1347 | 5.95 | |||
9 | A' | 1323 | 1222 | 95.87 | |||
10 | A' | 1166 | 1077 | 185.36 | |||
11 | A' | 1072 | 991 | 35.97 | |||
12 | A' | 919 | 849 | 0.78 | |||
13 | A' | 579 | 535 | 42.28 | |||
14 | A' | 442 | 408 | 1.85 | |||
15 | A" | 3237 | 2991 | 5.02 | |||
16 | A" | 1546 | 1429 | 8.07 | |||
17 | A" | 1125 | 1040 | 7.12 | |||
18 | A" | 898 | 830 | 29.39 | |||
19 | A" | 646 | 597 | 110.46 | |||
20 | A" | 545 | 504 | 40.56 | |||
21 | A" | 146 | 135 | 0.34 |
A | B | C |
---|---|---|
0.36991 | 0.31635 | 0.17600 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.132 | 0.000 |
C2 | 0.882 | -1.072 | 0.000 |
N3 | 0.323 | 1.344 | 0.000 |
O4 | -1.292 | -0.210 | 0.000 |
H5 | 1.924 | -0.791 | 0.000 |
H6 | 0.671 | -1.676 | 0.874 |
H7 | 0.671 | -1.676 | -0.874 |
H8 | 1.320 | 1.459 | 0.000 |
H9 | -1.799 | 0.597 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4931 | 1.2542 | 1.3371 | 2.1338 | 2.1169 | 2.1169 | 1.8714 | 1.8576 | C2 | 1.4931 | 2.4805 | 2.3392 | 1.0793 | 1.0824 | 1.0824 | 2.5687 | 3.1578 | N3 | 1.2542 | 2.4805 | 2.2420 | 2.6685 | 3.1628 | 3.1628 | 1.0037 | 2.2495 | O4 | 1.3371 | 2.3392 | 2.2420 | 3.2683 | 2.6007 | 2.6007 | 3.1003 | 0.9526 | H5 | 2.1338 | 1.0793 | 2.6685 | 3.2683 | 1.7656 | 1.7656 | 2.3289 | 3.9726 | H6 | 2.1169 | 1.0824 | 3.1628 | 2.6007 | 1.7656 | 1.7471 | 3.3179 | 3.4674 | H7 | 2.1169 | 1.0824 | 3.1628 | 2.6007 | 1.7656 | 1.7471 | 3.3179 | 3.4674 | H8 | 1.8714 | 2.5687 | 1.0037 | 3.1003 | 2.3289 | 3.3179 | 3.3179 | 3.2357 | H9 | 1.8576 | 3.1578 | 2.2495 | 0.9526 | 3.9726 | 3.4674 | 3.4674 | 3.2357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.075 | C1 | C2 | H6 | 109.526 | |
C1 | C2 | H7 | 109.526 | C1 | N3 | H8 | 111.466 | |
C1 | O4 | H9 | 107.242 | C2 | C1 | N3 | 128.868 | |
C2 | C1 | O4 | 111.359 | N3 | C1 | O4 | 119.774 | |
H5 | C2 | H6 | 109.517 | H5 | C2 | H7 | 109.517 | |
H6 | C2 | H7 | 107.611 |