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 | -174.242580 |
Energy at 298.15K | -174.253114 |
Nuclear repulsion energy | 137.782667 |
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 | 3006 | 2972 | 40.58 | |||
2 | A1 | 2849 | 2817 | 219.58 | |||
3 | A1 | 1455 | 1439 | 31.64 | |||
4 | A1 | 1432 | 1416 | 0.00 | |||
5 | A1 | 1162 | 1149 | 24.61 | |||
6 | A1 | 824 | 814 | 27.86 | |||
7 | A1 | 359 | 355 | 10.53 | |||
8 | A2 | 3054 | 3020 | 0.00 | |||
9 | A2 | 1438 | 1422 | 0.00 | |||
10 | A2 | 1033 | 1021 | 0.00 | |||
11 | A2 | 254 | 252 | 0.00 | |||
12 | E | 3057 | 3022 | 37.82 | |||
12 | E | 3057 | 3022 | 37.82 | |||
13 | E | 3004 | 2970 | 33.32 | |||
13 | E | 3004 | 2970 | 33.32 | |||
14 | E | 2831 | 2799 | 71.77 | |||
14 | E | 2831 | 2799 | 71.76 | |||
15 | E | 1464 | 1447 | 12.87 | |||
15 | E | 1464 | 1447 | 12.87 | |||
16 | E | 1433 | 1417 | 9.52 | |||
16 | E | 1433 | 1417 | 9.52 | |||
17 | E | 1392 | 1376 | 0.34 | |||
17 | E | 1392 | 1376 | 0.34 | |||
18 | E | 1267 | 1252 | 12.24 | |||
18 | E | 1267 | 1252 | 12.24 | |||
19 | E | 1085 | 1072 | 7.83 | |||
19 | E | 1085 | 1072 | 7.83 | |||
20 | E | 1038 | 1026 | 19.21 | |||
20 | E | 1038 | 1026 | 19.21 | |||
21 | E | 412 | 407 | 0.01 | |||
21 | E | 412 | 407 | 0.01 | |||
22 | E | 273 | 270 | 0.66 | |||
22 | E | 273 | 270 | 0.66 |
A | B | C |
---|---|---|
0.28792 | 0.28792 | 0.16333 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.379 |
C2 | 0.000 | 1.391 | -0.062 |
C3 | 1.205 | -0.695 | -0.062 |
C4 | -1.205 | -0.695 | -0.062 |
H5 | 0.000 | 1.496 | -1.175 |
H6 | 1.295 | -0.748 | -1.175 |
H7 | -1.295 | -0.748 | -1.175 |
H8 | -0.893 | 1.906 | 0.330 |
H9 | 0.893 | 1.906 | 0.330 |
H10 | 2.097 | -0.180 | 0.330 |
H11 | 1.204 | -1.726 | 0.330 |
H12 | -1.204 | -1.726 | 0.330 |
H13 | -2.097 | -0.180 | 0.330 |
X14 | 0.000 | 0.000 | 1.379 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4591 | 1.4591 | 1.4591 | 2.1573 | 2.1573 | 2.1573 | 2.1056 | 2.1056 | 2.1056 | 2.1056 | 2.1056 | 2.1056 | 1.0000 | C2 | 1.4591 | 2.4092 | 2.4092 | 1.1186 | 2.7373 | 2.7373 | 1.1027 | 1.1027 | 2.6494 | 3.3647 | 3.3647 | 2.6494 | 2.0027 | C3 | 1.4591 | 2.4092 | 2.4092 | 2.7373 | 1.1186 | 2.7373 | 3.3647 | 2.6494 | 1.1027 | 1.1027 | 2.6494 | 3.3647 | 2.0027 | C4 | 1.4591 | 2.4092 | 2.4092 | 2.7373 | 2.7373 | 1.1186 | 2.6494 | 3.3647 | 3.3647 | 2.6494 | 1.1027 | 1.1027 | 2.0027 | H5 | 2.1573 | 1.1186 | 2.7373 | 2.7373 | 2.5909 | 2.5909 | 1.7974 | 1.7974 | 3.0776 | 3.7547 | 3.7547 | 3.0776 | 2.9602 | H6 | 2.1573 | 2.7373 | 1.1186 | 2.7373 | 2.5909 | 2.5909 | 3.7547 | 3.0776 | 1.7974 | 1.7974 | 3.0776 | 3.7547 | 2.9602 | H7 | 2.1573 | 2.7373 | 2.7373 | 1.1186 | 2.5909 | 2.5909 | 3.0776 | 3.7547 | 3.7547 | 3.0776 | 1.7974 | 1.7974 | 2.9602 | H8 | 2.1056 | 1.1027 | 3.3647 | 2.6494 | 1.7974 | 3.7547 | 3.0776 | 1.7857 | 3.6459 | 4.1946 | 3.6459 | 2.4088 | 2.3521 | H9 | 2.1056 | 1.1027 | 2.6494 | 3.3647 | 1.7974 | 3.0776 | 3.7547 | 1.7857 | 2.4088 | 3.6459 | 4.1946 | 3.6459 | 2.3521 | H10 | 2.1056 | 2.6494 | 1.1027 | 3.3647 | 3.0776 | 1.7974 | 3.7547 | 3.6459 | 2.4088 | 1.7857 | 3.6459 | 4.1946 | 2.3521 | H11 | 2.1056 | 3.3647 | 1.1027 | 2.6494 | 3.7547 | 1.7974 | 3.0776 | 4.1946 | 3.6459 | 1.7857 | 2.4088 | 3.6459 | 2.3521 | H12 | 2.1056 | 3.3647 | 2.6494 | 1.1027 | 3.7547 | 3.0776 | 1.7974 | 3.6459 | 4.1946 | 3.6459 | 2.4088 | 1.7857 | 2.3521 | H13 | 2.1056 | 2.6494 | 3.3647 | 1.1027 | 3.0776 | 3.7547 | 1.7974 | 2.4088 | 3.6459 | 4.1946 | 3.6459 | 1.7857 | 2.3521 | X14 | 1.0000 | 2.0027 | 2.0027 | 2.0027 | 2.9602 | 2.9602 | 2.9602 | 2.3521 | 2.3521 | 2.3521 | 2.3521 | 2.3521 | 2.3521 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H5 | 112.966 | N1 | C2 | H8 | 109.770 | |
N1 | C2 | H9 | 109.770 | N1 | C3 | H6 | 112.966 | |
N1 | C3 | H10 | 109.770 | N1 | C3 | H11 | 109.770 | |
N1 | C4 | H7 | 112.966 | N1 | C4 | H12 | 109.770 | |
N1 | C4 | H13 | 109.770 | C2 | N1 | C3 | 111.289 | |
C2 | N1 | C4 | 111.289 | C2 | N1 | X14 | 107.586 | |
C3 | N1 | C4 | 111.289 | C3 | N1 | X14 | 107.586 | |
C4 | N1 | X14 | 107.586 | H5 | C2 | H8 | 108.029 | |
H5 | C2 | H9 | 108.029 | H6 | C3 | H10 | 108.029 | |
H6 | C3 | H11 | 108.029 | H7 | C4 | H12 | 108.029 | |
H7 | C4 | H13 | 108.029 | H8 | C2 | H9 | 108.141 | |
H10 | C3 | H11 | 108.141 | H12 | C4 | H13 | 108.141 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.064 | |||
2 | C | -0.443 | |||
3 | C | -0.443 | |||
4 | C | -0.443 | |||
5 | H | 0.147 | |||
6 | H | 0.147 | |||
7 | H | 0.147 | |||
8 | H | 0.158 | |||
9 | H | 0.158 | |||
10 | H | 0.158 | |||
11 | H | 0.158 | |||
12 | H | 0.158 | |||
13 | H | 0.158 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.500 | 0.500 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 7.676 | 0.000 | 0.000 |
y | 0.000 | 7.676 | 0.000 |
z | 0.000 | 0.000 | 7.154 |
<r2> | 91.559 |
---|---|
(<r2>)1/2 | 9.569 |