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 | -213.200505 |
Energy at 298.15K | -213.213367 |
HF Energy | -212.347665 |
Nuclear repulsion energy | 200.212490 |
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' | 3585 | 3340 | 1.51 | |||
2 | A' | 3223 | 3003 | 47.26 | |||
3 | A' | 3202 | 2983 | 78.89 | |||
4 | A' | 3194 | 2976 | 2.33 | |||
5 | A' | 3123 | 2909 | 4.86 | |||
6 | A' | 3109 | 2896 | 28.06 | |||
7 | A' | 1713 | 1596 | 40.48 | |||
8 | A' | 1567 | 1460 | 9.42 | |||
9 | A' | 1552 | 1446 | 3.11 | |||
10 | A' | 1534 | 1429 | 0.04 | |||
11 | A' | 1481 | 1379 | 5.25 | |||
12 | A' | 1453 | 1354 | 15.44 | |||
13 | A' | 1332 | 1241 | 15.41 | |||
14 | A' | 1301 | 1212 | 25.94 | |||
15 | A' | 1092 | 1018 | 7.28 | |||
16 | A' | 995 | 927 | 2.17 | |||
17 | A' | 955 | 890 | 0.26 | |||
18 | A' | 911 | 848 | 148.38 | |||
19 | A' | 772 | 719 | 1.20 | |||
20 | A' | 463 | 431 | 9.29 | |||
21 | A' | 433 | 403 | 0.37 | |||
22 | A' | 348 | 324 | 1.38 | |||
23 | A' | 281 | 262 | 0.01 | |||
24 | A" | 3678 | 3426 | 0.01 | |||
25 | A" | 3219 | 2999 | 1.27 | |||
26 | A" | 3198 | 2980 | 43.77 | |||
27 | A" | 3194 | 2975 | 7.49 | |||
28 | A" | 3117 | 2904 | 45.51 | |||
29 | A" | 1560 | 1453 | 6.27 | |||
30 | A" | 1539 | 1434 | 0.01 | |||
31 | A" | 1531 | 1426 | 0.01 | |||
32 | A" | 1461 | 1361 | 14.33 | |||
33 | A" | 1398 | 1303 | 0.71 | |||
34 | A" | 1166 | 1086 | 1.04 | |||
35 | A" | 1047 | 976 | 1.01 | |||
36 | A" | 990 | 922 | 0.02 | |||
37 | A" | 972 | 906 | 0.03 | |||
38 | A" | 463 | 431 | 7.94 | |||
39 | A" | 358 | 333 | 4.91 | |||
40 | A" | 295 | 275 | 12.71 | |||
41 | A" | 281 | 262 | 22.97 | |||
42 | A" | 211 | 197 | 6.89 |
A | B | C |
---|---|---|
0.15418 | 0.15316 | 0.15026 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.011 | 0.013 | 0.000 |
N2 | -0.543 | 1.383 | 0.000 |
C3 | 1.523 | -0.021 | 0.000 |
C4 | -0.543 | -0.684 | 1.251 |
C5 | -0.543 | -0.684 | -1.251 |
H6 | -0.220 | 1.890 | -0.816 |
H7 | -0.220 | 1.890 | 0.816 |
H8 | 1.897 | -1.046 | 0.000 |
H9 | 1.915 | 0.484 | -0.883 |
H10 | 1.915 | 0.484 | 0.883 |
H11 | -0.190 | -0.178 | 2.151 |
H12 | -0.190 | -0.178 | -2.151 |
H13 | -1.631 | -0.668 | 1.253 |
H14 | -0.203 | -1.718 | 1.291 |
H15 | -1.631 | -0.668 | -1.253 |
H16 | -0.203 | -1.718 | -1.291 |
C1 | N2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4700 | 1.5343 | 1.5274 | 1.5274 | 2.0576 | 2.0576 | 2.1822 | 2.1707 | 2.1707 | 2.1670 | 2.1670 | 2.1580 | 2.1678 | 2.1580 | 2.1678 | N2 | 1.4700 | 2.4979 | 2.4162 | 2.4162 | 1.0134 | 1.0134 | 3.4428 | 2.7621 | 2.7621 | 2.6812 | 2.6812 | 2.6385 | 3.3765 | 2.6385 | 3.3765 | C3 | 1.5343 | 2.4979 | 2.5041 | 2.5041 | 2.7122 | 2.7122 | 1.0905 | 1.0905 | 1.0905 | 2.7544 | 2.7544 | 3.4544 | 2.7429 | 3.4544 | 2.7429 | C4 | 1.5274 | 2.4162 | 2.5041 | 2.5021 | 3.3169 | 2.6303 | 2.7658 | 3.4582 | 2.7457 | 1.0910 | 3.4576 | 1.0881 | 1.0893 | 2.7303 | 2.7656 | C5 | 1.5274 | 2.4162 | 2.5041 | 2.5021 | 2.6303 | 3.3169 | 2.7658 | 2.7457 | 3.4582 | 3.4576 | 1.0910 | 2.7303 | 2.7656 | 1.0881 | 1.0893 | H6 | 2.0576 | 1.0134 | 2.7122 | 3.3169 | 2.6303 | 1.6320 | 3.7101 | 2.5571 | 3.0695 | 3.6168 | 2.4617 | 3.5799 | 4.1784 | 2.9540 | 3.6393 | H7 | 2.0576 | 1.0134 | 2.7122 | 2.6303 | 3.3169 | 1.6320 | 3.7101 | 3.0695 | 2.5571 | 2.4617 | 3.6168 | 2.9540 | 3.6393 | 3.5799 | 4.1784 | H8 | 2.1822 | 3.4428 | 1.0905 | 2.7658 | 2.7658 | 3.7101 | 3.7101 | 1.7662 | 1.7662 | 3.1206 | 3.1206 | 3.7629 | 2.5554 | 3.7629 | 2.5554 | H9 | 2.1707 | 2.7621 | 1.0905 | 3.4582 | 2.7457 | 2.5571 | 3.0695 | 1.7662 | 1.7666 | 3.7520 | 2.5451 | 4.2968 | 3.7499 | 3.7464 | 3.0821 | H10 | 2.1707 | 2.7621 | 1.0905 | 2.7457 | 3.4582 | 3.0695 | 2.5571 | 1.7662 | 1.7666 | 2.5451 | 3.7520 | 3.7464 | 3.0821 | 4.2968 | 3.7499 | H11 | 2.1670 | 2.6812 | 2.7544 | 1.0910 | 3.4576 | 3.6168 | 2.4617 | 3.1206 | 3.7520 | 2.5451 | 4.3022 | 1.7668 | 1.7639 | 3.7287 | 3.7711 | H12 | 2.1670 | 2.6812 | 2.7544 | 3.4576 | 1.0910 | 2.4617 | 3.6168 | 3.1206 | 2.5451 | 3.7520 | 4.3022 | 3.7287 | 3.7711 | 1.7668 | 1.7639 | H13 | 2.1580 | 2.6385 | 3.4544 | 1.0881 | 2.7303 | 3.5799 | 2.9540 | 3.7629 | 4.2968 | 3.7464 | 1.7668 | 3.7287 | 1.7728 | 2.5060 | 3.1007 | H14 | 2.1678 | 3.3765 | 2.7429 | 1.0893 | 2.7656 | 4.1784 | 3.6393 | 2.5554 | 3.7499 | 3.0821 | 1.7639 | 3.7711 | 1.7728 | 3.1007 | 2.5824 | H15 | 2.1580 | 2.6385 | 3.4544 | 2.7303 | 1.0881 | 2.9540 | 3.5799 | 3.7629 | 3.7464 | 4.2968 | 3.7287 | 1.7668 | 2.5060 | 3.1007 | 1.7728 | H16 | 2.1678 | 3.3765 | 2.7429 | 2.7656 | 1.0893 | 3.6393 | 4.1784 | 2.5554 | 3.0821 | 3.7499 | 3.7711 | 1.7639 | 3.1007 | 2.5824 | 1.7728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.546 | C1 | N2 | H7 | 110.546 | |
C1 | C3 | H8 | 111.359 | C1 | C3 | H9 | 110.437 | |
C1 | C3 | H10 | 110.437 | C1 | C4 | H11 | 110.598 | |
C1 | C4 | H13 | 110.051 | C1 | C4 | H14 | 110.765 | |
C1 | C5 | H12 | 110.598 | C1 | C5 | H15 | 110.051 | |
N2 | C1 | C3 | 112.475 | N2 | C1 | C4 | 107.416 | |
N2 | C1 | C5 | 107.416 | C3 | C1 | C4 | 109.744 | |
C3 | C1 | C5 | 109.744 | C4 | C1 | C5 | 109.984 | |
H6 | N2 | H7 | 107.259 | H8 | C3 | H9 | 108.157 | |
H8 | C3 | H10 | 108.157 | H9 | C3 | H10 | 108.190 | |
H11 | C4 | H13 | 108.348 | H11 | C4 | H14 | 108.003 | |
H12 | C5 | H15 | 108.348 | H13 | C4 | H14 | 109.009 |