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 | -174.007366 |
Energy at 298.15K | -174.018183 |
HF Energy | -173.308640 |
Nuclear repulsion energy | 138.767307 |
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 | 3096 | 3096 | 41.13 | |||
2 | A1 | 2949 | 2949 | 164.51 | |||
3 | A1 | 1499 | 1499 | 24.72 | |||
4 | A1 | 1473 | 1473 | 1.43 | |||
5 | A1 | 1204 | 1204 | 25.13 | |||
6 | A1 | 860 | 860 | 24.03 | |||
7 | A1 | 395 | 395 | 8.08 | |||
8 | A2 | 3150 | 3150 | 0.00 | |||
9 | A2 | 1480 | 1480 | 0.00 | |||
10 | A2 | 1056 | 1056 | 0.00 | |||
11 | A2 | 276 | 276 | 0.00 | |||
12 | E | 3153 | 3153 | 32.69 | |||
12 | E | 3153 | 3153 | 32.69 | |||
13 | E | 3096 | 3096 | 24.53 | |||
13 | E | 3096 | 3096 | 24.53 | |||
14 | E | 2942 | 2942 | 42.77 | |||
14 | E | 2942 | 2942 | 42.77 | |||
15 | E | 1506 | 1506 | 9.03 | |||
15 | E | 1506 | 1506 | 9.03 | |||
16 | E | 1477 | 1477 | 7.11 | |||
16 | E | 1477 | 1477 | 7.11 | |||
17 | E | 1428 | 1428 | 0.90 | |||
17 | E | 1428 | 1428 | 0.90 | |||
18 | E | 1307 | 1307 | 16.33 | |||
18 | E | 1307 | 1307 | 16.33 | |||
19 | E | 1114 | 1114 | 9.36 | |||
19 | E | 1114 | 1114 | 9.36 | |||
20 | E | 1072 | 1072 | 12.25 | |||
20 | E | 1072 | 1072 | 12.25 | |||
21 | E | 427 | 427 | 0.02 | |||
21 | E | 427 | 427 | 0.02 | |||
22 | E | 311 | 311 | 0.35 | |||
22 | E | 311 | 311 | 0.35 |
A | B | C |
---|---|---|
0.29295 | 0.29295 | 0.16774 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.417 |
C2 | 0.000 | 1.372 | -0.066 |
C3 | 1.188 | -0.686 | -0.066 |
C4 | -1.188 | -0.686 | -0.066 |
H5 | 0.000 | 1.423 | -1.180 |
H6 | 1.232 | -0.711 | -1.180 |
H7 | -1.232 | -0.711 | -1.180 |
H8 | -0.893 | 1.900 | 0.301 |
H9 | 0.893 | 1.900 | 0.301 |
H10 | 2.092 | -0.176 | 0.301 |
H11 | 1.199 | -1.723 | 0.301 |
H12 | -1.199 | -1.723 | 0.301 |
H13 | -2.092 | -0.176 | 0.301 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4540 | 1.4540 | 1.4540 | 2.1385 | 2.1385 | 2.1385 | 2.1022 | 2.1022 | 2.1022 | 2.1022 | 2.1022 | 2.1022 | C2 | 1.4540 | 2.3758 | 2.3758 | 1.1154 | 2.6643 | 2.6643 | 1.1005 | 1.1005 | 2.6280 | 3.3391 | 3.3391 | 2.6280 | C3 | 1.4540 | 2.3758 | 2.3758 | 2.6643 | 1.1154 | 2.6643 | 3.3391 | 2.6280 | 1.1005 | 1.1005 | 2.6280 | 3.3391 | C4 | 1.4540 | 2.3758 | 2.3758 | 2.6643 | 2.6643 | 1.1154 | 2.6280 | 3.3391 | 3.3391 | 2.6280 | 1.1005 | 1.1005 | H5 | 2.1385 | 1.1154 | 2.6643 | 2.6643 | 2.4642 | 2.4642 | 1.7943 | 1.7943 | 3.0211 | 3.6780 | 3.6780 | 3.0211 | H6 | 2.1385 | 2.6643 | 1.1154 | 2.6643 | 2.4642 | 2.4642 | 3.6780 | 3.0211 | 1.7943 | 1.7943 | 3.0211 | 3.6780 | H7 | 2.1385 | 2.6643 | 2.6643 | 1.1154 | 2.4642 | 2.4642 | 3.0211 | 3.6780 | 3.6780 | 3.0211 | 1.7943 | 1.7943 | H8 | 2.1022 | 1.1005 | 3.3391 | 2.6280 | 1.7943 | 3.6780 | 3.0211 | 1.7860 | 3.6357 | 4.1833 | 3.6357 | 2.3973 | H9 | 2.1022 | 1.1005 | 2.6280 | 3.3391 | 1.7943 | 3.0211 | 3.6780 | 1.7860 | 2.3973 | 3.6357 | 4.1833 | 3.6357 | H10 | 2.1022 | 2.6280 | 1.1005 | 3.3391 | 3.0211 | 1.7943 | 3.6780 | 3.6357 | 2.3973 | 1.7860 | 3.6357 | 4.1833 | H11 | 2.1022 | 3.3391 | 1.1005 | 2.6280 | 3.6780 | 1.7943 | 3.0211 | 4.1833 | 3.6357 | 1.7860 | 2.3973 | 3.6357 | H12 | 2.1022 | 3.3391 | 2.6280 | 1.1005 | 3.6780 | 3.0211 | 1.7943 | 3.6357 | 4.1833 | 3.6357 | 2.3973 | 1.7860 | H13 | 2.1022 | 2.6280 | 3.3391 | 1.1005 | 3.0211 | 3.6780 | 1.7943 | 2.3973 | 3.6357 | 4.1833 | 3.6357 | 1.7860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H5 | 111.998 | N1 | C2 | H8 | 109.992 | |
N1 | C2 | H9 | 109.992 | N1 | C3 | H6 | 111.998 | |
N1 | C3 | H10 | 109.992 | N1 | C3 | H11 | 109.992 | |
N1 | C4 | H7 | 111.998 | N1 | C4 | H12 | 109.992 | |
N1 | C4 | H13 | 109.992 | C2 | N1 | C3 | 109.566 | |
C2 | N1 | C4 | 109.566 | C3 | N1 | C4 | 109.566 | |
H5 | C2 | H8 | 108.140 | H5 | C2 | H9 | 108.140 | |
H6 | C3 | H10 | 108.140 | H6 | C3 | H11 | 108.140 | |
H7 | C4 | H12 | 108.140 | H7 | C4 | H13 | 108.140 | |
H8 | C2 | H9 | 108.483 | H10 | C3 | H11 | 108.484 | |
H12 | C4 | H13 | 108.484 |