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 | -31.960815 |
Energy at 298.15K | -31.971331 |
HF Energy | -31.388383 |
Nuclear repulsion energy | 79.645628 |
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' | 3477 | 3313 | 2.24 | |||
2 | A' | 3169 | 3020 | 57.38 | |||
3 | A' | 3150 | 3002 | 51.95 | |||
4 | A' | 3058 | 2914 | 6.49 | |||
5 | A' | 3000 | 2858 | 76.99 | |||
6 | A' | 1717 | 1636 | 48.29 | |||
7 | A' | 1546 | 1473 | 10.53 | |||
8 | A' | 1532 | 1460 | 3.12 | |||
9 | A' | 1450 | 1382 | 16.99 | |||
10 | A' | 1391 | 1326 | 18.10 | |||
11 | A' | 1230 | 1172 | 4.05 | |||
12 | A' | 1179 | 1123 | 22.31 | |||
13 | A' | 1020 | 971 | 6.94 | |||
14 | A' | 913 | 870 | 127.74 | |||
15 | A' | 836 | 796 | 1.48 | |||
16 | A' | 474 | 451 | 11.47 | |||
17 | A' | 369 | 351 | 0.10 | |||
18 | A' | 277 | 264 | 0.24 | |||
19 | A" | 3579 | 3410 | 0.34 | |||
20 | A" | 3164 | 3015 | 0.98 | |||
21 | A" | 3148 | 2999 | 24.67 | |||
22 | A" | 3055 | 2911 | 43.70 | |||
23 | A" | 1524 | 1452 | 0.30 | |||
24 | A" | 1521 | 1449 | 0.89 | |||
25 | A" | 1453 | 1384 | 19.25 | |||
26 | A" | 1413 | 1346 | 0.06 | |||
27 | A" | 1280 | 1219 | 0.02 | |||
28 | A" | 1062 | 1012 | 1.26 | |||
29 | A" | 979 | 933 | 0.37 | |||
30 | A" | 938 | 893 | 0.06 | |||
31 | A" | 408 | 389 | 8.34 | |||
32 | A" | 296 | 282 | 39.64 | |||
33 | A" | 206 | 196 | 11.02 |
A | B | C |
---|---|---|
0.27619 | 0.26405 | 0.15456 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.374 | 0.000 |
N2 | -1.398 | -0.122 | 0.000 |
H3 | 0.053 | 1.478 | 0.000 |
C4 | 0.693 | -0.143 | 1.265 |
C5 | 0.693 | -0.143 | -1.265 |
H6 | -1.885 | 0.252 | -0.817 |
H7 | -1.885 | 0.252 | 0.817 |
H8 | 0.661 | -1.238 | 1.279 |
H9 | 0.661 | -1.238 | -1.279 |
H10 | 1.738 | 0.186 | 1.299 |
H11 | 1.738 | 0.186 | -1.299 |
H12 | 0.193 | 0.227 | 2.169 |
H13 | 0.193 | 0.227 | -2.169 |
C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4834 | 1.1049 | 1.5327 | 1.5327 | 2.0583 | 2.0583 | 2.1620 | 2.1620 | 2.1775 | 2.1775 | 2.1821 | 2.1821 | N2 | 1.4834 | 2.1598 | 2.4439 | 2.4439 | 1.0225 | 1.0225 | 2.6686 | 2.6686 | 3.4077 | 3.4077 | 2.7121 | 2.7121 | H3 | 1.1049 | 2.1598 | 2.1541 | 2.1541 | 2.4345 | 2.4345 | 3.0635 | 3.0635 | 2.4891 | 2.4891 | 2.5072 | 2.5072 | C4 | 1.5327 | 2.4439 | 2.1541 | 2.5303 | 3.3377 | 2.6464 | 1.0954 | 2.7699 | 1.0958 | 2.7878 | 1.0970 | 3.4896 | C5 | 1.5327 | 2.4439 | 2.1541 | 2.5303 | 2.6464 | 3.3377 | 2.7699 | 1.0954 | 2.7878 | 1.0958 | 3.4896 | 1.0970 | H6 | 2.0583 | 1.0225 | 2.4345 | 3.3377 | 2.6464 | 1.6348 | 3.6193 | 2.9863 | 4.1959 | 3.6552 | 3.6380 | 2.4789 | H7 | 2.0583 | 1.0225 | 2.4345 | 2.6464 | 3.3377 | 1.6348 | 2.9863 | 3.6193 | 3.6552 | 4.1959 | 2.4789 | 3.6380 | H8 | 2.1620 | 2.6686 | 3.0635 | 1.0954 | 2.7699 | 3.6193 | 2.9863 | 2.5579 | 1.7852 | 3.1352 | 1.7774 | 3.7753 | H9 | 2.1620 | 2.6686 | 3.0635 | 2.7699 | 1.0954 | 2.9863 | 3.6193 | 2.5579 | 3.1352 | 1.7852 | 3.7753 | 1.7774 | H10 | 2.1775 | 3.4077 | 2.4891 | 1.0958 | 2.7878 | 4.1959 | 3.6552 | 1.7852 | 3.1352 | 2.5970 | 1.7732 | 3.7957 | H11 | 2.1775 | 3.4077 | 2.4891 | 2.7878 | 1.0958 | 3.6552 | 4.1959 | 3.1352 | 1.7852 | 2.5970 | 3.7957 | 1.7732 | H12 | 2.1821 | 2.7121 | 2.5072 | 1.0970 | 3.4896 | 3.6380 | 2.4789 | 1.7774 | 3.7753 | 1.7732 | 3.7957 | 4.3370 | H13 | 2.1821 | 2.7121 | 2.5072 | 3.4896 | 1.0970 | 2.4789 | 3.6380 | 3.7753 | 1.7774 | 3.7957 | 1.7732 | 4.3370 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.064 | C1 | N2 | H7 | 109.064 | |
C1 | C4 | H8 | 109.575 | C1 | C4 | H10 | 110.776 | |
C1 | C4 | H12 | 111.064 | C1 | C5 | H9 | 109.575 | |
C1 | C5 | H11 | 110.776 | C1 | C5 | H13 | 111.064 | |
N2 | C1 | H3 | 112.295 | N2 | C1 | C4 | 108.238 | |
N2 | C1 | C5 | 108.238 | H3 | C1 | C4 | 108.418 | |
H3 | C1 | C5 | 108.418 | C4 | C1 | C5 | 111.266 | |
H6 | N2 | H7 | 106.150 | H8 | C4 | H10 | 109.115 | |
H8 | C4 | H12 | 108.322 | H9 | C5 | H11 | 109.115 | |
H9 | C5 | H13 | 108.322 | H10 | C4 | H12 | 107.926 | |
H11 | C5 | H13 | 107.926 |
Electronic state