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 | -206.102175 |
Energy at 298.15K | -206.112424 |
HF Energy | -205.336611 |
Nuclear repulsion energy | 137.534371 |
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 | 3557 | 3431 | ||||
2 | A | 3465 | 3343 | ||||
3 | A | 3064 | 2955 | ||||
4 | A | 1640 | 1582 | ||||
5 | A | 1377 | 1328 | ||||
6 | A | 974 | 940 | ||||
7 | A | 887 | 856 | ||||
8 | A | 560 | 540 | ||||
9 | A | 324 | 313 | ||||
10 | E | 3557 | 3432 | ||||
10 | E | 3557 | 3432 | ||||
11 | E | 3468 | 3346 | ||||
11 | E | 3468 | 3345 | ||||
12 | E | 1652 | 1594 | ||||
12 | E | 1652 | 1594 | ||||
13 | E | 1435 | 1384 | ||||
13 | E | 1435 | 1384 | ||||
14 | E | 1245 | 1201 | ||||
14 | E | 1245 | 1201 | ||||
15 | E | 1069 | 1031 | ||||
15 | E | 1068 | 1031 | ||||
16 | E | 947 | 913 | ||||
16 | E | 946 | 913 | ||||
17 | E | 443 | 428 | ||||
17 | E | 443 | 427 | ||||
18 | E | 297 | 286 | ||||
18 | E | 296 | 286 |
A | B | C |
---|---|---|
0.29096 | 0.29096 | 0.16748 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.376 |
H2 | 0.000 | 0.000 | 1.474 |
N3 | 0.000 | 1.399 | -0.054 |
N4 | 1.212 | -0.700 | -0.054 |
N5 | -1.212 | -0.700 | -0.054 |
H6 | 0.894 | 1.812 | 0.211 |
H7 | 1.122 | -1.680 | 0.211 |
H8 | -2.016 | -0.132 | 0.211 |
H9 | -0.028 | 1.419 | -1.074 |
H10 | 1.243 | -0.686 | -1.074 |
H11 | -1.215 | -0.733 | -1.074 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0983 | 1.4635 | 1.4635 | 1.4635 | 2.0270 | 2.0270 | 2.0270 | 2.0290 | 2.0290 | 2.0290 | H2 | 1.0983 | 2.0718 | 2.0718 | 2.0718 | 2.3826 | 2.3826 | 2.3826 | 2.9169 | 2.9169 | 2.9169 | N3 | 1.4635 | 2.0718 | 2.4232 | 2.4232 | 1.0195 | 3.2878 | 2.5453 | 1.0209 | 2.6327 | 2.6579 | N4 | 1.4635 | 2.0718 | 2.4232 | 2.4232 | 2.5453 | 1.0195 | 3.2878 | 2.6579 | 1.0209 | 2.6327 | N5 | 1.4635 | 2.0718 | 2.4232 | 2.4232 | 3.2878 | 2.5453 | 1.0195 | 2.6327 | 2.6579 | 1.0209 | H6 | 2.0270 | 2.3826 | 1.0195 | 2.5453 | 3.2878 | 3.4993 | 3.4993 | 1.6295 | 2.8304 | 3.5464 | H7 | 2.0270 | 2.3826 | 3.2878 | 1.0195 | 2.5453 | 3.4993 | 3.4993 | 3.5464 | 1.6295 | 2.8304 | H8 | 2.0270 | 2.3826 | 2.5453 | 3.2878 | 1.0195 | 3.4993 | 3.4993 | 2.8304 | 3.5464 | 1.6295 | H9 | 2.0290 | 2.9169 | 1.0209 | 2.6579 | 2.6327 | 1.6295 | 3.5464 | 2.8304 | 2.4581 | 2.4581 | H10 | 2.0290 | 2.9169 | 2.6327 | 1.0209 | 2.6579 | 2.8304 | 1.6295 | 3.5464 | 2.4581 | 2.4581 | H11 | 2.0290 | 2.9169 | 2.6579 | 2.6327 | 1.0209 | 3.5464 | 2.8304 | 1.6295 | 2.4581 | 2.4581 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.106 | C1 | N3 | H9 | 108.182 | |
C1 | N4 | H7 | 108.106 | C1 | N4 | H10 | 108.182 | |
C1 | N5 | H8 | 108.106 | C1 | N5 | H11 | 108.182 | |
H2 | C1 | N3 | 107.074 | H2 | C1 | N4 | 107.074 | |
H2 | C1 | N5 | 107.074 | N3 | C1 | N4 | 111.759 | |
N3 | C1 | N5 | 111.759 | N4 | C1 | N5 | 111.759 | |
H6 | N3 | H9 | 105.992 | H7 | N4 | H10 | 105.993 | |
H8 | N5 | H11 | 105.992 |