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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -323.511402 |
Energy at 298.15K | -323.516070 |
Nuclear repulsion energy | 298.810851 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3288 | 3079 | 5.79 | |||
2 | A1 | 3276 | 3068 | 6.34 | |||
3 | A1 | 3261 | 3054 | 0.02 | |||
4 | A1 | 2201 | 2061 | 0.00 | |||
5 | A1 | 1679 | 1573 | 0.18 | |||
6 | A1 | 1552 | 1453 | 9.48 | |||
7 | A1 | 1240 | 1161 | 0.40 | |||
8 | A1 | 1227 | 1149 | 0.29 | |||
9 | A1 | 1067 | 999 | 2.47 | |||
10 | A1 | 1025 | 959 | 0.66 | |||
11 | A1 | 777 | 728 | 0.97 | |||
12 | A1 | 465 | 435 | 0.01 | |||
13 | A2 | 920 | 862 | 0.00 | |||
14 | A2 | 840 | 787 | 0.00 | |||
15 | A2 | 390 | 365 | 0.00 | |||
16 | B1 | 923 | 864 | 0.08 | |||
17 | B1 | 887 | 831 | 0.86 | |||
18 | B1 | 736 | 689 | 70.84 | |||
19 | B1 | 546 | 511 | 6.92 | |||
20 | B1 | 497 | 466 | 4.59 | |||
21 | B1 | 366 | 342 | 1.28 | |||
22 | B1 | 141 | 132 | 1.94 | |||
23 | B2 | 3283 | 3075 | 10.12 | |||
24 | B2 | 3269 | 3061 | 1.72 | |||
25 | B2 | 1654 | 1549 | 2.69 | |||
26 | B2 | 1507 | 1412 | 6.65 | |||
27 | B2 | 1461 | 1368 | 0.01 | |||
28 | B2 | 1366 | 1279 | 0.02 | |||
29 | B2 | 1212 | 1135 | 0.00 | |||
30 | B2 | 1124 | 1052 | 2.60 | |||
31 | B2 | 638 | 597 | 0.13 | |||
32 | B2 | 545 | 511 | 0.12 | |||
33 | B2 | 161 | 151 | 4.27 |
A | B | C |
---|---|---|
0.18863 | 0.05121 | 0.04027 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 3.223 |
C2 | 0.000 | 0.000 | 2.040 |
C3 | 0.000 | 0.000 | 0.604 |
C4 | 0.000 | 1.218 | -0.092 |
C5 | 0.000 | -1.218 | -0.092 |
C6 | 0.000 | 1.210 | -1.485 |
C7 | 0.000 | -1.210 | -1.485 |
C8 | 0.000 | 0.000 | -2.183 |
H9 | 0.000 | 2.150 | 0.458 |
H10 | 0.000 | -2.150 | 0.458 |
H11 | 0.000 | 2.148 | -2.026 |
H12 | 0.000 | -2.148 | -2.026 |
H13 | 0.000 | 0.000 | -3.265 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1835 | 2.6198 | 3.5323 | 3.5323 | 4.8618 | 4.8618 | 5.4064 | 3.5025 | 3.5025 | 5.6717 | 5.6717 | 6.4887 | C2 | 1.1835 | 1.4363 | 2.4555 | 2.4555 | 3.7272 | 3.7272 | 4.2229 | 2.6690 | 2.6690 | 4.5982 | 4.5982 | 5.3052 | C3 | 2.6198 | 1.4363 | 1.4029 | 1.4029 | 2.4142 | 2.4142 | 2.7866 | 2.1548 | 2.1548 | 3.3951 | 3.3951 | 3.8689 | C4 | 3.5323 | 2.4555 | 1.4029 | 2.4365 | 1.3933 | 2.7996 | 2.4199 | 1.0821 | 3.4128 | 2.1456 | 3.8818 | 3.3990 | C5 | 3.5323 | 2.4555 | 1.4029 | 2.4365 | 2.7996 | 1.3933 | 2.4199 | 3.4128 | 1.0821 | 3.8818 | 2.1456 | 3.3990 | C6 | 4.8618 | 3.7272 | 2.4142 | 1.3933 | 2.7996 | 2.4200 | 1.3967 | 2.1591 | 3.8816 | 1.0822 | 3.4007 | 2.1522 | C7 | 4.8618 | 3.7272 | 2.4142 | 2.7996 | 1.3933 | 2.4200 | 1.3967 | 3.8816 | 2.1591 | 3.4007 | 1.0822 | 2.1522 | C8 | 5.4064 | 4.2229 | 2.7866 | 2.4199 | 2.4199 | 1.3967 | 1.3967 | 3.4057 | 3.4057 | 2.1532 | 2.1532 | 1.0823 | H9 | 3.5025 | 2.6690 | 2.1548 | 1.0821 | 3.4128 | 2.1591 | 3.8816 | 3.4057 | 4.2998 | 2.4843 | 4.9638 | 4.2997 | H10 | 3.5025 | 2.6690 | 2.1548 | 3.4128 | 1.0821 | 3.8816 | 2.1591 | 3.4057 | 4.2998 | 4.9638 | 2.4843 | 4.2997 | H11 | 5.6717 | 4.5982 | 3.3951 | 2.1456 | 3.8818 | 1.0822 | 3.4007 | 2.1532 | 2.4843 | 4.9638 | 4.2950 | 2.4795 | H12 | 5.6717 | 4.5982 | 3.3951 | 3.8818 | 2.1456 | 3.4007 | 1.0822 | 2.1532 | 4.9638 | 2.4843 | 4.2950 | 2.4795 | H13 | 6.4887 | 5.3052 | 3.8689 | 3.3990 | 3.3990 | 2.1522 | 2.1522 | 1.0823 | 4.2997 | 4.2997 | 2.4795 | 2.4795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 180.000 | C2 | C3 | C4 | 119.730 | |
C2 | C3 | C5 | 119.730 | C3 | C4 | C6 | 119.389 | |
C3 | C4 | H9 | 119.695 | C3 | C5 | C7 | 119.389 | |
C3 | C5 | H10 | 119.695 | C4 | C3 | C5 | 120.541 | |
C4 | C6 | C8 | 120.306 | C4 | C6 | H11 | 119.628 | |
C5 | C7 | C8 | 120.306 | C5 | C7 | H12 | 119.628 | |
C6 | C4 | H9 | 120.916 | C6 | C8 | C7 | 120.069 | |
C6 | C8 | H13 | 119.965 | C7 | C5 | H10 | 120.916 | |
C7 | C8 | H13 | 119.965 | C8 | C6 | H11 | 120.067 | |
C8 | C7 | H12 | 120.067 |