Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -279.119857 |
Energy at 298.15K | -279.125425 |
Nuclear repulsion energy | 206.945530 |
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' | 3269 | 3127 | 0.00 | |||
2 | A1' | 1146 | 1096 | 0.00 | |||
3 | A1' | 956 | 915 | 0.00 | |||
4 | A2' | 1409 | 1348 | 0.00 | |||
5 | A2' | 1065 | 1019 | 0.00 | |||
6 | A2" | 894 | 856 | 3.57 | |||
7 | A2" | 756 | 723 | 33.18 | |||
8 | E' | 3260 | 3119 | 14.52 | |||
8 | E' | 3260 | 3119 | 14.52 | |||
9 | E' | 1506 | 1441 | 17.20 | |||
9 | E' | 1506 | 1441 | 17.20 | |||
10 | E' | 1412 | 1351 | 85.25 | |||
10 | E' | 1412 | 1351 | 85.25 | |||
11 | E' | 1129 | 1080 | 0.56 | |||
11 | E' | 1129 | 1080 | 0.56 | |||
12 | E' | 680 | 650 | 16.65 | |||
12 | E' | 680 | 650 | 16.65 | |||
13 | E" | 987 | 944 | 0.00 | |||
13 | E" | 987 | 944 | 0.00 | |||
14 | E" | 363 | 348 | 0.00 | |||
14 | E" | 363 | 348 | 0.00 |
A | B | C |
---|---|---|
0.20518 | 0.20518 | 0.10259 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.333 | 0.000 |
C2 | 1.155 | -0.667 | 0.000 |
C3 | -1.155 | -0.667 | 0.000 |
N4 | 0.000 | -1.402 | 0.000 |
N5 | 1.215 | 0.701 | 0.000 |
N6 | -1.215 | 0.701 | 0.000 |
H7 | 0.000 | 2.418 | 0.000 |
H8 | 2.094 | -1.209 | 0.000 |
H9 | -2.094 | -1.209 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.3096 | 2.3096 | 2.7359 | 1.3693 | 1.3693 | 1.0849 | 3.2942 | 3.2942 | C2 | 2.3096 | 2.3096 | 1.3693 | 1.3693 | 2.7359 | 3.2942 | 1.0849 | 3.2942 | C3 | 2.3096 | 2.3096 | 1.3693 | 2.7359 | 1.3693 | 3.2942 | 3.2942 | 1.0849 | N4 | 2.7359 | 1.3693 | 1.3693 | 2.4292 | 2.4292 | 3.8209 | 2.1033 | 2.1033 | N5 | 1.3693 | 1.3693 | 2.7359 | 2.4292 | 2.4292 | 2.1033 | 2.1033 | 3.8209 | N6 | 1.3693 | 2.7359 | 1.3693 | 2.4292 | 2.4292 | 2.1033 | 3.8209 | 2.1033 | H7 | 1.0849 | 3.2942 | 3.2942 | 3.8209 | 2.1033 | 2.1033 | 4.1888 | 4.1888 | H8 | 3.2942 | 1.0849 | 3.2942 | 2.1033 | 2.1033 | 3.8209 | 4.1888 | 4.1888 | H9 | 3.2942 | 3.2942 | 1.0849 | 2.1033 | 3.8209 | 2.1033 | 4.1888 | 4.1888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N5 | C2 | 114.996 | C1 | N6 | C3 | 114.996 | |
C2 | N4 | C3 | 114.996 | N4 | C2 | N5 | 125.004 | |
N4 | C2 | H8 | 117.498 | N4 | C3 | N6 | 125.004 | |
N4 | C3 | H9 | 117.498 | N5 | C1 | N6 | 125.004 | |
N5 | C1 | H7 | 117.498 | N5 | C2 | H8 | 117.498 | |
N6 | C1 | H7 | 117.498 | N6 | C3 | H9 | 117.498 |
Electronic state