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 | -172.592343 |
Energy at 298.15K | -172.600963 |
HF Energy | -172.082011 |
Nuclear repulsion energy | 125.692921 |
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 | 3610 | 3335 | 0.41 | |||
2 | A | 3355 | 3099 | 18.01 | |||
3 | A | 3265 | 3016 | 6.50 | |||
4 | A | 3202 | 2957 | 47.41 | |||
5 | A | 1766 | 1631 | 21.29 | |||
6 | A | 1612 | 1489 | 15.55 | |||
7 | A | 1505 | 1390 | 17.07 | |||
8 | A | 1316 | 1216 | 0.23 | |||
9 | A | 1250 | 1154 | 11.49 | |||
10 | A | 1146 | 1058 | 12.79 | |||
11 | A | 1076 | 994 | 7.34 | |||
12 | A | 927 | 857 | 140.08 | |||
13 | A | 870 | 804 | 27.47 | |||
14 | A | 820 | 757 | 2.60 | |||
15 | A | 429 | 397 | 7.21 | |||
16 | A | 3697 | 3415 | 0.74 | |||
17 | A | 3343 | 3088 | 0.23 | |||
18 | A | 3257 | 3008 | 17.58 | |||
19 | A | 1544 | 1426 | 1.50 | |||
20 | A | 1346 | 1244 | 1.71 | |||
21 | A | 1269 | 1172 | 0.10 | |||
22 | A | 1207 | 1115 | 0.38 | |||
23 | A | 1154 | 1066 | 1.15 | |||
24 | A | 972 | 898 | 11.86 | |||
25 | A | 896 | 828 | 2.79 | |||
26 | A | 420 | 388 | 10.04 | |||
27 | A | 299 | 276 | 41.24 |
A | B | C |
---|---|---|
0.55102 | 0.22604 | 0.19508 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.526 | 0.000 |
H2 | -0.405 | 1.536 | 0.000 |
N3 | 1.430 | 0.369 | 0.000 |
C4 | -0.788 | -0.499 | 0.750 |
C5 | -0.788 | -0.499 | -0.750 |
H6 | 1.833 | 0.814 | 0.814 |
H7 | 1.833 | 0.814 | -0.814 |
H8 | -1.684 | -0.185 | 1.267 |
H9 | -1.684 | -0.185 | -1.267 |
H10 | -0.222 | -1.273 | 1.246 |
H11 | -0.222 | -1.273 | -1.246 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0875 | 1.4389 | 1.4955 | 1.4955 | 2.0264 | 2.0264 | 2.2247 | 2.2247 | 2.2005 | 2.2005 | H2 | 1.0875 | 2.1746 | 2.2025 | 2.2025 | 2.4884 | 2.4884 | 2.4910 | 2.4910 | 3.0787 | 3.0787 | N3 | 1.4389 | 2.1746 | 2.4979 | 2.4979 | 1.0117 | 1.0117 | 3.4080 | 3.4080 | 2.6422 | 2.6422 | C4 | 1.4955 | 2.2025 | 2.4979 | 1.5006 | 2.9328 | 3.3235 | 1.0809 | 2.2296 | 1.0800 | 2.2152 | C5 | 1.4955 | 2.2025 | 2.4979 | 1.5006 | 3.3235 | 2.9328 | 2.2296 | 1.0809 | 2.2152 | 1.0800 | H6 | 2.0264 | 2.4884 | 1.0117 | 2.9328 | 3.3235 | 1.6286 | 3.6847 | 4.2077 | 2.9610 | 3.5816 | H7 | 2.0264 | 2.4884 | 1.0117 | 3.3235 | 2.9328 | 1.6286 | 4.2077 | 3.6847 | 3.5816 | 2.9610 | H8 | 2.2247 | 2.4910 | 3.4080 | 1.0809 | 2.2296 | 3.6847 | 4.2077 | 2.5341 | 1.8229 | 3.1049 | H9 | 2.2247 | 2.4910 | 3.4080 | 2.2296 | 1.0809 | 4.2077 | 3.6847 | 2.5341 | 3.1049 | 1.8229 | H10 | 2.2005 | 3.0787 | 2.6422 | 1.0800 | 2.2152 | 2.9610 | 3.5816 | 1.8229 | 3.1049 | 2.4929 | H11 | 2.2005 | 3.0787 | 2.6422 | 2.2152 | 1.0800 | 3.5816 | 2.9610 | 3.1049 | 1.8229 | 2.4929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 110.349 | C1 | N3 | H7 | 110.349 | |
C1 | C4 | C5 | 59.887 | C1 | C4 | H8 | 118.539 | |
C1 | C4 | H10 | 116.458 | C1 | C5 | C4 | 59.887 | |
C1 | C5 | H9 | 118.539 | C1 | C5 | H11 | 116.458 | |
H2 | C1 | N3 | 118.133 | H2 | C1 | C4 | 116.119 | |
H2 | C1 | C5 | 116.119 | N3 | C1 | C4 | 116.684 | |
N3 | C1 | C5 | 116.684 | C4 | C1 | C5 | 60.227 | |
C4 | C5 | H9 | 118.559 | C4 | C5 | H11 | 117.349 | |
C5 | C4 | H8 | 118.559 | C5 | C4 | H10 | 117.349 | |
H6 | N3 | H7 | 107.205 | H8 | C4 | H10 | 115.044 | |
H9 | C5 | H11 | 115.044 |