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 | -174.473548 |
Energy at 298.15K | -174.484120 |
Nuclear repulsion energy | 138.967344 |
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 | 3062 | 2944 | 40.67 | |||
2 | A1 | 2920 | 2808 | 194.46 | |||
3 | A1 | 1493 | 1436 | 26.47 | |||
4 | A1 | 1473 | 1417 | 0.25 | |||
5 | A1 | 1202 | 1156 | 21.14 | |||
6 | A1 | 845 | 813 | 21.78 | |||
7 | A1 | 345 | 332 | 8.15 | |||
8 | A2 | 3103 | 2984 | 0.00 | |||
9 | A2 | 1481 | 1424 | 0.00 | |||
10 | A2 | 1063 | 1023 | 0.00 | |||
11 | A2 | 250 | 240 | 0.00 | |||
12 | E | 3107 | 2987 | 41.41 | |||
12 | E | 3107 | 2987 | 41.41 | |||
13 | E | 3059 | 2941 | 32.27 | |||
13 | E | 3059 | 2941 | 32.28 | |||
14 | E | 2907 | 2795 | 51.10 | |||
14 | E | 2907 | 2795 | 51.11 | |||
15 | E | 1505 | 1447 | 9.95 | |||
15 | E | 1505 | 1447 | 9.95 | |||
16 | E | 1473 | 1416 | 9.03 | |||
16 | E | 1473 | 1416 | 9.03 | |||
17 | E | 1431 | 1376 | 0.59 | |||
17 | E | 1431 | 1376 | 0.59 | |||
18 | E | 1311 | 1261 | 14.11 | |||
18 | E | 1311 | 1261 | 14.10 | |||
19 | E | 1115 | 1072 | 9.58 | |||
19 | E | 1115 | 1072 | 9.58 | |||
20 | E | 1067 | 1026 | 18.93 | |||
20 | E | 1067 | 1026 | 18.93 | |||
21 | E | 413 | 397 | 0.00 | |||
21 | E | 413 | 397 | 0.00 | |||
22 | E | 264 | 254 | 0.64 | |||
22 | E | 264 | 254 | 0.64 |
A | B | C |
---|---|---|
0.29264 | 0.29264 | 0.16561 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.368 |
C2 | 0.000 | 1.381 | -0.060 |
C3 | 1.196 | -0.691 | -0.060 |
C4 | -1.196 | -0.691 | -0.060 |
H5 | 0.000 | 1.494 | -1.160 |
H6 | 1.294 | -0.747 | -1.160 |
H7 | -1.294 | -0.747 | -1.160 |
H8 | -0.883 | 1.891 | 0.330 |
H9 | 0.883 | 1.891 | 0.330 |
H10 | 2.079 | -0.181 | 0.330 |
H11 | 1.196 | -1.711 | 0.330 |
H12 | -1.196 | -1.711 | 0.330 |
H13 | -2.079 | -0.181 | 0.330 |
X14 | 0.000 | 0.000 | 1.368 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4461 | 1.4461 | 1.4461 | 2.1365 | 2.1365 | 2.1365 | 2.0876 | 2.0876 | 2.0876 | 2.0876 | 2.0876 | 2.0876 | 1.0000 | C2 | 1.4461 | 2.3927 | 2.3927 | 1.1056 | 2.7226 | 2.7226 | 1.0917 | 1.0917 | 2.6297 | 3.3381 | 3.3381 | 2.6297 | 1.9866 | C3 | 1.4461 | 2.3927 | 2.3927 | 2.7226 | 1.1056 | 2.7226 | 3.3381 | 2.6297 | 1.0917 | 1.0917 | 2.6297 | 3.3381 | 1.9866 | C4 | 1.4461 | 2.3927 | 2.3927 | 2.7226 | 2.7226 | 1.1056 | 2.6297 | 3.3381 | 3.3381 | 2.6297 | 1.0917 | 1.0917 | 1.9866 | H5 | 2.1365 | 1.1056 | 2.7226 | 2.7226 | 2.5871 | 2.5871 | 1.7766 | 1.7766 | 3.0569 | 3.7304 | 3.7304 | 3.0569 | 2.9359 | H6 | 2.1365 | 2.7226 | 1.1056 | 2.7226 | 2.5871 | 2.5871 | 3.7304 | 3.0569 | 1.7766 | 1.7766 | 3.0569 | 3.7304 | 2.9359 | H7 | 2.1365 | 2.7226 | 2.7226 | 1.1056 | 2.5871 | 2.5871 | 3.0569 | 3.7304 | 3.7304 | 3.0569 | 1.7766 | 1.7766 | 2.9359 | H8 | 2.0876 | 1.0917 | 3.3381 | 2.6297 | 1.7766 | 3.7304 | 3.0569 | 1.7668 | 3.6152 | 4.1589 | 3.6152 | 2.3921 | 2.3313 | H9 | 2.0876 | 1.0917 | 2.6297 | 3.3381 | 1.7766 | 3.0569 | 3.7304 | 1.7668 | 2.3921 | 3.6152 | 4.1589 | 3.6152 | 2.3313 | H10 | 2.0876 | 2.6297 | 1.0917 | 3.3381 | 3.0569 | 1.7766 | 3.7304 | 3.6152 | 2.3921 | 1.7668 | 3.6152 | 4.1589 | 2.3313 | H11 | 2.0876 | 3.3381 | 1.0917 | 2.6297 | 3.7304 | 1.7766 | 3.0569 | 4.1589 | 3.6152 | 1.7668 | 2.3921 | 3.6152 | 2.3313 | H12 | 2.0876 | 3.3381 | 2.6297 | 1.0917 | 3.7304 | 3.0569 | 1.7766 | 3.6152 | 4.1589 | 3.6152 | 2.3921 | 1.7668 | 2.3313 | H13 | 2.0876 | 2.6297 | 3.3381 | 1.0917 | 3.0569 | 3.7304 | 1.7766 | 2.3921 | 3.6152 | 4.1589 | 3.6152 | 1.7668 | 2.3313 | X14 | 1.0000 | 1.9866 | 1.9866 | 1.9866 | 2.9359 | 2.9359 | 2.9359 | 2.3313 | 2.3313 | 2.3313 | 2.3313 | 2.3313 | 2.3313 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H5 | 113.028 | N1 | C2 | H8 | 109.907 | |
N1 | C2 | H9 | 109.907 | N1 | C3 | H6 | 113.028 | |
N1 | C3 | H10 | 109.907 | N1 | C3 | H11 | 109.907 | |
N1 | C4 | H7 | 113.028 | N1 | C4 | H12 | 109.907 | |
N1 | C4 | H13 | 109.907 | C2 | N1 | C3 | 111.642 | |
C2 | N1 | C4 | 111.642 | C2 | N1 | X14 | 107.202 | |
C3 | N1 | C4 | 111.642 | C3 | N1 | X14 | 107.202 | |
C4 | N1 | X14 | 107.202 | H5 | C2 | H8 | 107.904 | |
H5 | C2 | H9 | 107.904 | H6 | C3 | H10 | 107.904 | |
H6 | C3 | H11 | 107.904 | H7 | C4 | H12 | 107.904 | |
H7 | C4 | H13 | 107.904 | H8 | C2 | H9 | 108.039 | |
H10 | C3 | H11 | 108.039 | H12 | C4 | H13 | 108.039 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.148 | |||
2 | C | -0.168 | |||
3 | C | -0.168 | |||
4 | C | -0.168 | |||
5 | H | 0.045 | |||
6 | H | 0.045 | |||
7 | H | 0.045 | |||
8 | H | 0.086 | |||
9 | H | 0.086 | |||
10 | H | 0.086 | |||
11 | H | 0.086 | |||
12 | H | 0.086 | |||
13 | H | 0.086 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.453 | 0.453 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 89.982 |
---|---|
(<r2>)1/2 | 9.486 |