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 | C2V | 2A2 |
hartrees | |
---|---|
Energy at 0K | -208.873692 |
Energy at 298.15K | -208.878451 |
HF Energy | -208.213384 |
Nuclear repulsion energy | 150.633646 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3310 | 3146 | 0.29 | |||
2 | A1 | 3268 | 3106 | 0.53 | |||
3 | A1 | 1597 | 1518 | 17.48 | |||
4 | A1 | 1466 | 1394 | 27.10 | |||
5 | A1 | 1266 | 1203 | 8.08 | |||
6 | A1 | 1114 | 1059 | 35.75 | |||
7 | A1 | 1066 | 1013 | 8.34 | |||
8 | A1 | 887 | 843 | 12.04 | |||
9 | A2 | 928 | 882 | 0.00 | |||
10 | A2 | 865 | 822 | 0.00 | |||
11 | A2 | 511 | 486 | 0.00 | |||
12 | B1 | 913 | 868 | 0.01 | |||
13 | B1 | 723 | 687 | 54.16 | |||
14 | B1 | 572 | 543 | 27.12 | |||
15 | B2 | 70546 | 67047 | 0.00 | |||
16 | B2 | 3287 | 3124 | 50.59 | |||
17 | B2 | 3260 | 3098 | 70.32 | |||
18 | B2 | 1318 | 1253 | 113.67 | |||
19 | B2 | 1294 | 1230 | 27.59 | |||
20 | B2 | 1028 | 977 | 0.55 | |||
21 | B2 | 883 | 839 | 5.75 |
A | B | C |
---|---|---|
0.33223 | 0.29292 | 0.15567 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.251 |
C2 | 0.000 | 1.056 | 0.424 |
C3 | 0.000 | -1.056 | 0.424 |
C4 | 0.000 | 0.692 | -0.984 |
C5 | 0.000 | -0.692 | -0.984 |
H6 | 0.000 | 2.075 | 0.821 |
H7 | 0.000 | -2.075 | 0.821 |
H8 | 0.000 | 1.371 | -1.836 |
H9 | 0.000 | -1.371 | -1.836 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3414 | 1.3414 | 2.3395 | 2.3395 | 2.1186 | 2.1186 | 3.3775 | 3.3775 | C2 | 1.3414 | 2.1127 | 1.4544 | 2.2449 | 1.0932 | 3.1561 | 2.2817 | 3.3168 | C3 | 1.3414 | 2.1127 | 2.2449 | 1.4544 | 3.1561 | 1.0932 | 3.3168 | 2.2817 | C4 | 2.3395 | 1.4544 | 2.2449 | 1.3841 | 2.2741 | 3.3037 | 1.0896 | 2.2324 | C5 | 2.3395 | 2.2449 | 1.4544 | 1.3841 | 3.3037 | 2.2741 | 2.2324 | 1.0896 | H6 | 2.1186 | 1.0932 | 3.1561 | 2.2741 | 3.3037 | 4.1494 | 2.7488 | 4.3517 | H7 | 2.1186 | 3.1561 | 1.0932 | 3.3037 | 2.2741 | 4.1494 | 4.3517 | 2.7488 | H8 | 3.3775 | 2.2817 | 3.3168 | 1.0896 | 2.2324 | 2.7488 | 4.3517 | 2.7430 | H9 | 3.3775 | 3.3168 | 2.2817 | 2.2324 | 1.0896 | 4.3517 | 2.7488 | 2.7430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 113.543 | N1 | C2 | H6 | 120.630 | |
N1 | C3 | C5 | 113.543 | N1 | C3 | H7 | 120.630 | |
C2 | N1 | C3 | 103.903 | C2 | C4 | C5 | 104.505 | |
C2 | C4 | H8 | 126.917 | C3 | C5 | C4 | 104.505 | |
C3 | C5 | H9 | 126.917 | C4 | C2 | H6 | 125.827 | |
C4 | C5 | H9 | 128.578 | C5 | C3 | H7 | 125.827 | |
C5 | C4 | H8 | 128.578 |