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 | -296.744575 |
Energy at 298.15K | -296.751997 |
HF Energy | -295.799503 |
Nuclear repulsion energy | 227.817391 |
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 | 3720 | 3484 | 96.04 | |||
2 | A | 3263 | 3056 | 0.90 | |||
3 | A | 3140 | 2941 | 10.22 | |||
4 | A | 1605 | 1503 | 37.75 | |||
5 | A | 1560 | 1461 | 0.34 | |||
6 | A | 1471 | 1378 | 20.05 | |||
7 | A | 1461 | 1369 | 4.90 | |||
8 | A | 1358 | 1272 | 8.39 | |||
9 | A | 1197 | 1121 | 6.60 | |||
10 | A | 1147 | 1074 | 1.41 | |||
11 | A | 1120 | 1049 | 20.77 | |||
12 | A | 1076 | 1007 | 15.34 | |||
13 | A | 1025 | 960 | 0.52 | |||
14 | A | 1015 | 950 | 1.55 | |||
15 | A | 693 | 649 | 3.82 | |||
16 | A | 337 | 316 | 4.46 | |||
17 | A | 3226 | 3021 | 6.94 | |||
18 | A | 1541 | 1443 | 9.20 | |||
19 | A | 1096 | 1026 | 0.76 | |||
20 | A | 733 | 687 | 19.24 | |||
21 | A | 703 | 658 | 27.73 | |||
22 | A | 608 | 569 | 51.73 | |||
23 | A | 262 | 246 | 0.22 | |||
24 | A | 76 | 71 | 0.74 |
A | B | C |
---|---|---|
0.32309 | 0.12156 | 0.08981 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.152 | -0.061 | 0.000 |
C2 | 0.000 | 0.603 | 0.000 |
C3 | 0.180 | 2.080 | 0.000 |
H4 | 0.722 | 2.412 | 0.884 |
H5 | 0.722 | 2.412 | -0.884 |
H6 | -0.804 | 2.540 | 0.000 |
N7 | 0.991 | -0.317 | 0.000 |
N8 | 0.471 | -1.560 | 0.000 |
N9 | -0.840 | -1.386 | 0.000 |
H10 | 1.992 | -0.194 | 0.000 |
N1 | C2 | C3 | H4 | H5 | H6 | N7 | N8 | N9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3294 | 2.5206 | 3.2259 | 3.2259 | 2.6236 | 2.1579 | 2.2097 | 1.3616 | 3.1469 | C2 | 1.3294 | 1.4874 | 2.1389 | 2.1389 | 2.0969 | 1.3520 | 2.2140 | 2.1595 | 2.1458 | C3 | 2.5206 | 1.4874 | 1.0891 | 1.0891 | 1.0860 | 2.5299 | 3.6515 | 3.6128 | 2.9078 | H4 | 3.2259 | 2.1389 | 1.0891 | 1.7684 | 1.7681 | 2.8810 | 4.0771 | 4.2010 | 3.0310 | H5 | 3.2259 | 2.1389 | 1.0891 | 1.7684 | 1.7681 | 2.8810 | 4.0771 | 4.2010 | 3.0310 | H6 | 2.6236 | 2.0969 | 1.0860 | 1.7681 | 1.7681 | 3.3736 | 4.2937 | 3.9261 | 3.9106 | N7 | 2.1579 | 1.3520 | 2.5299 | 2.8810 | 2.8810 | 3.3736 | 1.3477 | 2.1207 | 1.0089 | N8 | 2.2097 | 2.2140 | 3.6515 | 4.0771 | 4.0771 | 4.2937 | 1.3477 | 1.3231 | 2.0446 | N9 | 1.3616 | 2.1595 | 3.6128 | 4.2010 | 4.2010 | 3.9261 | 2.1207 | 1.3231 | 3.0733 | H10 | 3.1469 | 2.1458 | 2.9078 | 3.0310 | 3.0310 | 3.9106 | 1.0089 | 2.0446 | 3.0733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 126.892 | N1 | C2 | N7 | 107.175 | |
N1 | N9 | N8 | 110.779 | C2 | N1 | N9 | 106.734 | |
C2 | C3 | H4 | 111.287 | C2 | C3 | H5 | 111.287 | |
C2 | C3 | H6 | 108.134 | C2 | N7 | N8 | 110.188 | |
C2 | N7 | H10 | 130.144 | C3 | C2 | N7 | 125.933 | |
H4 | C3 | H5 | 108.550 | H4 | C3 | H6 | 108.760 | |
H5 | C3 | H6 | 108.760 | N7 | N8 | N9 | 105.123 | |
N8 | N7 | H10 | 119.668 |
Electronic state