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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -31.940200 |
Energy at 298.15K | -31.950856 |
HF Energy | -31.370205 |
Nuclear repulsion energy | 81.242723 |
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 | 3117 | 2970 | 64.72 | |||
2 | A1 | 2973 | 2833 | 179.14 | |||
3 | A1 | 1538 | 1465 | 23.21 | |||
4 | A1 | 1512 | 1440 | 0.86 | |||
5 | A1 | 1224 | 1166 | 24.62 | |||
6 | A1 | 852 | 812 | 24.90 | |||
7 | A1 | 394 | 376 | 8.92 | |||
8 | A2 | 3169 | 3019 | 0.00 | |||
9 | A2 | 1522 | 1450 | 0.00 | |||
10 | A2 | 1070 | 1020 | 0.00 | |||
11 | A2 | 217 | 206 | 0.00 | |||
12 | E | 3172 | 3023 | 48.37 | |||
12 | E | 3172 | 3023 | 48.37 | |||
13 | E | 3115 | 2968 | 31.25 | |||
13 | E | 3115 | 2968 | 31.25 | |||
14 | E | 2962 | 2823 | 46.96 | |||
14 | E | 2962 | 2823 | 46.96 | |||
15 | E | 1543 | 1470 | 8.72 | |||
15 | E | 1543 | 1470 | 8.72 | |||
16 | E | 1514 | 1442 | 7.92 | |||
16 | E | 1514 | 1442 | 7.92 | |||
17 | E | 1473 | 1403 | 0.46 | |||
17 | E | 1473 | 1403 | 0.46 | |||
18 | E | 1320 | 1258 | 13.63 | |||
18 | E | 1320 | 1258 | 13.63 | |||
19 | E | 1127 | 1073 | 10.66 | |||
19 | E | 1127 | 1073 | 10.66 | |||
20 | E | 1076 | 1026 | 15.95 | |||
20 | E | 1076 | 1026 | 15.95 | |||
21 | E | 428 | 408 | 0.01 | |||
21 | E | 428 | 408 | 0.01 | |||
22 | E | 286 | 273 | 0.62 | |||
22 | E | 286 | 273 | 0.62 |
A | B | C |
---|---|---|
0.28911 | 0.28911 | 0.16524 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.416 |
C2 | 0.000 | 1.385 | -0.069 |
C3 | 1.199 | -0.692 | -0.069 |
C4 | -1.199 | -0.692 | -0.069 |
H5 | 0.000 | 1.445 | -1.175 |
H6 | 1.251 | -0.723 | -1.175 |
H7 | -1.251 | -0.723 | -1.175 |
H8 | -0.888 | 1.903 | 0.308 |
H9 | 0.888 | 1.903 | 0.308 |
H10 | 2.092 | -0.182 | 0.308 |
H11 | 1.204 | -1.720 | 0.308 |
H12 | -1.204 | -1.720 | 0.308 |
H13 | -2.092 | -0.182 | 0.308 |
X14 | 0.000 | 0.000 | 1.416 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4674 | 1.4674 | 1.4674 | 2.1498 | 2.1498 | 2.1498 | 2.1026 | 2.1026 | 2.1026 | 2.1026 | 2.1026 | 2.1026 | 1.0000 | C2 | 1.4674 | 2.3987 | 2.3987 | 1.1083 | 2.6892 | 2.6892 | 1.0947 | 1.0947 | 2.6407 | 3.3517 | 3.3517 | 2.6407 | 2.0306 | C3 | 1.4674 | 2.3987 | 2.3987 | 2.6892 | 1.1083 | 2.6892 | 3.3517 | 2.6407 | 1.0947 | 1.0947 | 2.6407 | 3.3517 | 2.0306 | C4 | 1.4674 | 2.3987 | 2.3987 | 2.6892 | 2.6892 | 1.1083 | 2.6407 | 3.3517 | 3.3517 | 2.6407 | 1.0947 | 1.0947 | 2.0306 | H5 | 2.1498 | 1.1083 | 2.6892 | 2.6892 | 2.5028 | 2.5028 | 1.7880 | 1.7880 | 3.0368 | 3.6970 | 3.6970 | 3.0368 | 2.9673 | H6 | 2.1498 | 2.6892 | 1.1083 | 2.6892 | 2.5028 | 2.5028 | 3.6970 | 3.0368 | 1.7880 | 1.7880 | 3.0368 | 3.6970 | 2.9673 | H7 | 2.1498 | 2.6892 | 2.6892 | 1.1083 | 2.5028 | 2.5028 | 3.0368 | 3.6970 | 3.6970 | 3.0368 | 1.7880 | 1.7880 | 2.9673 | H8 | 2.1026 | 1.0947 | 3.3517 | 2.6407 | 1.7880 | 3.6970 | 3.0368 | 1.7762 | 3.6369 | 4.1837 | 3.6369 | 2.4075 | 2.3746 | H9 | 2.1026 | 1.0947 | 2.6407 | 3.3517 | 1.7880 | 3.0368 | 3.6970 | 1.7762 | 2.4075 | 3.6369 | 4.1837 | 3.6369 | 2.3746 | H10 | 2.1026 | 2.6407 | 1.0947 | 3.3517 | 3.0368 | 1.7880 | 3.6970 | 3.6369 | 2.4075 | 1.7762 | 3.6369 | 4.1837 | 2.3746 | H11 | 2.1026 | 3.3517 | 1.0947 | 2.6407 | 3.6970 | 1.7880 | 3.0368 | 4.1837 | 3.6369 | 1.7762 | 2.4075 | 3.6369 | 2.3746 | H12 | 2.1026 | 3.3517 | 2.6407 | 1.0947 | 3.6970 | 3.0368 | 1.7880 | 3.6369 | 4.1837 | 3.6369 | 2.4075 | 1.7762 | 2.3746 | H13 | 2.1026 | 2.6407 | 3.3517 | 1.0947 | 3.0368 | 3.6970 | 1.7880 | 2.4075 | 3.6369 | 4.1837 | 3.6369 | 1.7762 | 2.3746 | X14 | 1.0000 | 2.0306 | 2.0306 | 2.0306 | 2.9673 | 2.9673 | 2.9673 | 2.3746 | 2.3746 | 2.3746 | 2.3746 | 2.3746 | 2.3746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H5 | 112.414 | N1 | C2 | H8 | 109.440 | |
N1 | C2 | H9 | 109.440 | N1 | C3 | H6 | 112.414 | |
N1 | C3 | H10 | 109.440 | N1 | C3 | H11 | 109.440 | |
N1 | C4 | H7 | 112.414 | N1 | C4 | H12 | 109.440 | |
N1 | C4 | H13 | 109.440 | C2 | N1 | C3 | 109.638 | |
C2 | N1 | C4 | 109.638 | C2 | N1 | X14 | 109.304 | |
C3 | N1 | C4 | 109.638 | C3 | N1 | X14 | 109.304 | |
C4 | N1 | X14 | 109.304 | H5 | C2 | H8 | 108.510 | |
H5 | C2 | H9 | 108.510 | H6 | C3 | H10 | 108.510 | |
H6 | C3 | H11 | 108.510 | H7 | C4 | H12 | 108.510 | |
H7 | C4 | H13 | 108.510 | H8 | C2 | H9 | 108.440 | |
H10 | C3 | H11 | 108.440 | H12 | C4 | H13 | 108.440 |