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 | -172.675688 |
Energy at 298.15K | -172.684215 |
HF Energy | -172.080892 |
Nuclear repulsion energy | 125.002179 |
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' | 3483 | 3289 | 1.75 | |||
2 | A' | 3270 | 3087 | 18.46 | |||
3 | A' | 3181 | 3004 | 6.23 | |||
4 | A' | 3114 | 2941 | 46.78 | |||
5 | A' | 1723 | 1627 | 18.37 | |||
6 | A' | 1565 | 1478 | 14.20 | |||
7 | A' | 1463 | 1382 | 15.83 | |||
8 | A' | 1280 | 1209 | 0.40 | |||
9 | A' | 1213 | 1146 | 9.82 | |||
10 | A' | 1109 | 1047 | 14.42 | |||
11 | A' | 1051 | 992 | 11.10 | |||
12 | A' | 914 | 863 | 134.49 | |||
13 | A' | 848 | 800 | 15.01 | |||
14 | A' | 798 | 754 | 2.54 | |||
15 | A' | 419 | 395 | 7.14 | |||
16 | A" | 3569 | 3370 | 0.01 | |||
17 | A" | 3258 | 3077 | 0.23 | |||
18 | A" | 3174 | 2997 | 17.48 | |||
19 | A" | 1503 | 1419 | 1.53 | |||
20 | A" | 1315 | 1242 | 1.01 | |||
21 | A" | 1234 | 1165 | 0.10 | |||
22 | A" | 1172 | 1107 | 0.42 | |||
23 | A" | 1113 | 1051 | 1.26 | |||
24 | A" | 942 | 890 | 10.22 | |||
25 | A" | 872 | 824 | 2.70 | |||
26 | A" | 409 | 386 | 10.07 | |||
27 | A" | 290 | 274 | 40.31 |
A | B | C |
---|---|---|
0.54406 | 0.22394 | 0.19333 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.312 | 0.410 | 0.000 |
H2 | -1.273 | 0.939 | 0.000 |
N3 | 0.894 | 1.200 | 0.000 |
C4 | -0.312 | -0.891 | 0.752 |
C5 | -0.312 | -0.891 | -0.752 |
H6 | 0.931 | 1.796 | 0.824 |
H7 | 0.931 | 1.796 | -0.824 |
H8 | -1.218 | -1.183 | 1.280 |
H9 | -1.218 | -1.183 | -1.280 |
H10 | 0.603 | -1.168 | 1.268 |
H11 | 0.603 | -1.168 | -1.268 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0967 | 1.4421 | 1.5023 | 1.5023 | 2.0363 | 2.0363 | 2.2350 | 2.2350 | 2.2218 | 2.2218 | H2 | 1.0967 | 2.1824 | 2.1990 | 2.1990 | 2.5042 | 2.5042 | 2.4785 | 2.4785 | 3.0931 | 3.0931 | N3 | 1.4421 | 2.1824 | 2.5284 | 2.5284 | 1.0176 | 1.0176 | 3.4320 | 3.4320 | 2.7024 | 2.7024 | C4 | 1.5023 | 2.1990 | 2.5284 | 1.5041 | 2.9614 | 3.3539 | 1.0883 | 2.2438 | 1.0870 | 2.2355 | C5 | 1.5023 | 2.1990 | 2.5284 | 1.5041 | 3.3539 | 2.9614 | 2.2438 | 1.0883 | 2.2355 | 1.0870 | H6 | 2.0363 | 2.5042 | 1.0176 | 2.9614 | 3.3539 | 1.6482 | 3.7015 | 4.2332 | 3.0151 | 3.6431 | H7 | 2.0363 | 2.5042 | 1.0176 | 3.3539 | 2.9614 | 1.6482 | 4.2332 | 3.7015 | 3.6431 | 3.0151 | H8 | 2.2350 | 2.4785 | 3.4320 | 1.0883 | 2.2438 | 3.7015 | 4.2332 | 2.5597 | 1.8214 | 3.1323 | H9 | 2.2350 | 2.4785 | 3.4320 | 2.2438 | 1.0883 | 4.2332 | 3.7015 | 2.5597 | 3.1323 | 1.8214 | H10 | 2.2218 | 3.0931 | 2.7024 | 1.0870 | 2.2355 | 3.0151 | 3.6431 | 1.8214 | 3.1323 | 2.5370 | H11 | 2.2218 | 3.0931 | 2.7024 | 2.2355 | 1.0870 | 3.6431 | 3.0151 | 3.1323 | 1.8214 | 2.5370 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 110.577 | C1 | N3 | H7 | 110.577 | |
C1 | C4 | C5 | 59.960 | C1 | C4 | H8 | 118.375 | |
C1 | C4 | H10 | 117.301 | C1 | C5 | C4 | 59.960 | |
C1 | C5 | H9 | 118.375 | C1 | C5 | H11 | 117.301 | |
H2 | C1 | N3 | 117.914 | H2 | C1 | C4 | 114.681 | |
H2 | C1 | C5 | 114.681 | N3 | C1 | C4 | 118.333 | |
N3 | C1 | C5 | 118.333 | C4 | C1 | C5 | 60.080 | |
C4 | C5 | H9 | 119.010 | C4 | C5 | H11 | 118.365 | |
C5 | C4 | H8 | 119.010 | C5 | C4 | H10 | 118.365 | |
H6 | N3 | H7 | 108.167 | H8 | C4 | H10 | 113.704 | |
H9 | C5 | H11 | 113.704 |