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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -205.624447 |
Energy at 298.15K | -205.634501 |
HF Energy | -205.178004 |
Nuclear repulsion energy | 136.131906 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3638 | 3638 | 0.13 | |||
2 | A | 3518 | 3518 | 4.35 | |||
3 | A | 3087 | 3087 | 40.24 | |||
4 | A | 1740 | 1740 | 54.71 | |||
5 | A | 1384 | 1384 | 7.97 | |||
6 | A | 922 | 922 | 26.71 | |||
7 | A | 800 | 800 | 34.07 | |||
8 | A | 554 | 554 | 14.30 | |||
9 | A | 327 | 327 | 74.75 | |||
10 | E | 3639 | 3639 | 0.12 | |||
10 | E | 3639 | 3639 | 0.12 | |||
11 | E | 3521 | 3521 | 0.24 | |||
11 | E | 3521 | 3521 | 0.24 | |||
12 | E | 1744 | 1744 | 26.97 | |||
12 | E | 1744 | 1744 | 26.97 | |||
13 | E | 1455 | 1455 | 25.23 | |||
13 | E | 1455 | 1455 | 25.23 | |||
14 | E | 1250 | 1250 | 61.46 | |||
14 | E | 1250 | 1250 | 61.46 | |||
15 | E | 1059 | 1059 | 34.93 | |||
15 | E | 1059 | 1059 | 34.93 | |||
16 | E | 804 | 804 | 352.98 | |||
16 | E | 804 | 804 | 352.98 | |||
17 | E | 443 | 443 | 59.94 | |||
17 | E | 443 | 443 | 59.94 | |||
18 | E | 271 | 271 | 32.78 | |||
18 | E | 271 | 271 | 32.78 |
A | B | C |
---|---|---|
0.28410 | 0.28410 | 0.16290 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.371 |
H2 | 0.000 | 0.000 | 1.468 |
N3 | 0.000 | 1.408 | -0.061 |
N4 | 1.220 | -0.704 | -0.061 |
N5 | -1.220 | -0.704 | -0.061 |
H6 | 0.820 | 1.916 | 0.260 |
H7 | 1.249 | -1.669 | 0.260 |
H8 | -2.070 | -0.248 | 0.260 |
H9 | -0.137 | 1.518 | -1.064 |
H10 | 1.383 | -0.640 | -1.064 |
H11 | -1.246 | -0.878 | -1.064 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0978 | 1.4731 | 1.4731 | 1.4731 | 2.0874 | 2.0874 | 2.0874 | 2.0934 | 2.0934 | 2.0934 | H2 | 1.0978 | 2.0791 | 2.0791 | 2.0791 | 2.4094 | 2.4094 | 2.4094 | 2.9560 | 2.9560 | 2.9560 | N3 | 1.4731 | 2.0791 | 2.4394 | 2.4394 | 1.0169 | 3.3364 | 2.6701 | 1.0186 | 2.6676 | 2.7903 | N4 | 1.4731 | 2.0791 | 2.4394 | 2.4394 | 2.6701 | 1.0169 | 3.3364 | 2.7903 | 1.0186 | 2.6676 | N5 | 1.4731 | 2.0791 | 2.4394 | 2.4394 | 3.3364 | 2.6701 | 1.0169 | 2.6676 | 2.7903 | 1.0186 | H6 | 2.0874 | 2.4094 | 1.0169 | 2.6701 | 3.3364 | 3.6104 | 3.6104 | 1.6822 | 2.9336 | 3.7189 | H7 | 2.0874 | 2.4094 | 3.3364 | 1.0169 | 2.6701 | 3.6104 | 3.6104 | 3.7189 | 1.6822 | 2.9336 | H8 | 2.0874 | 2.4094 | 2.6701 | 3.3364 | 1.0169 | 3.6104 | 3.6104 | 2.9336 | 3.7189 | 1.6822 | H9 | 2.0934 | 2.9560 | 1.0186 | 2.7903 | 2.6676 | 1.6822 | 3.7189 | 2.9336 | 2.6398 | 2.6398 | H10 | 2.0934 | 2.9560 | 2.6676 | 1.0186 | 2.7903 | 2.9336 | 1.6822 | 3.7189 | 2.6398 | 2.6398 | H11 | 2.0934 | 2.9560 | 2.7903 | 2.6676 | 1.0186 | 3.7189 | 2.9336 | 1.6822 | 2.6398 | 2.6398 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 112.645 | C1 | N3 | H9 | 113.047 | |
C1 | N4 | H7 | 112.645 | C1 | N4 | H10 | 113.047 | |
C1 | N5 | H8 | 112.645 | C1 | N5 | H11 | 113.047 | |
H2 | C1 | N3 | 107.041 | H2 | C1 | N4 | 107.041 | |
H2 | C1 | N5 | 107.041 | N3 | C1 | N4 | 111.788 | |
N3 | C1 | N5 | 111.788 | N4 | C1 | N5 | 111.788 | |
H6 | N3 | H9 | 111.471 | H7 | N4 | H10 | 111.471 | |
H8 | N5 | H11 | 111.471 |