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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -172.386054 |
Energy at 298.15K | -172.394553 |
HF Energy | -172.005842 |
Nuclear repulsion energy | 123.945184 |
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 | 3541 | 3388 | 0.25 | |||
2 | A | 3289 | 3147 | 21.84 | |||
3 | A | 3189 | 3052 | 6.23 | |||
4 | A | 3113 | 2978 | 55.65 | |||
5 | A | 1748 | 1672 | 17.32 | |||
6 | A | 1557 | 1490 | 6.96 | |||
7 | A | 1462 | 1399 | 27.85 | |||
8 | A | 1281 | 1226 | 1.97 | |||
9 | A | 1208 | 1156 | 2.39 | |||
10 | A | 1151 | 1101 | 21.63 | |||
11 | A | 1031 | 986 | 0.27 | |||
12 | A | 854 | 817 | 2.29 | |||
13 | A | 803 | 768 | 7.42 | |||
14 | A | 693 | 663 | 248.50 | |||
15 | A | 430 | 411 | 8.53 | |||
16 | A | 3661 | 3503 | 1.17 | |||
17 | A | 3275 | 3133 | 0.21 | |||
18 | A | 3181 | 3043 | 15.80 | |||
19 | A | 1536 | 1470 | 1.79 | |||
20 | A | 1302 | 1246 | 3.22 | |||
21 | A | 1252 | 1198 | 0.26 | |||
22 | A | 1203 | 1151 | 1.52 | |||
23 | A | 1157 | 1107 | 2.37 | |||
24 | A | 929 | 889 | 2.06 | |||
25 | A | 876 | 838 | 10.08 | |||
26 | A | 415 | 397 | 8.45 | |||
27 | A | 291 | 278 | 42.86 |
A | B | C |
---|---|---|
0.53492 | 0.21939 | 0.18881 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.541 | 0.000 |
H2 | -0.419 | 1.553 | 0.000 |
N3 | 1.445 | 0.395 | 0.000 |
C4 | -0.803 | -0.506 | 0.763 |
C5 | -0.803 | -0.506 | -0.763 |
H6 | 1.903 | 0.728 | 0.844 |
H7 | 1.903 | 0.728 | -0.844 |
H8 | -1.702 | -0.192 | 1.289 |
H9 | -1.702 | -0.192 | -1.289 |
H10 | -0.229 | -1.282 | 1.262 |
H11 | -0.229 | -1.282 | -1.262 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0951 | 1.4521 | 1.5241 | 1.5241 | 2.0899 | 2.0899 | 2.2573 | 2.2573 | 2.2287 | 2.2287 | H2 | 1.0951 | 2.1940 | 2.2285 | 2.2285 | 2.6043 | 2.6043 | 2.5201 | 2.5201 | 3.1085 | 3.1085 | N3 | 1.4521 | 2.1940 | 2.5390 | 2.5390 | 1.0161 | 1.0161 | 3.4510 | 3.4510 | 2.6840 | 2.6840 | C4 | 1.5241 | 2.2285 | 2.5390 | 1.5270 | 2.9750 | 3.3803 | 1.0877 | 2.2624 | 1.0868 | 2.2438 | C5 | 1.5241 | 2.2285 | 2.5390 | 1.5270 | 3.3803 | 2.9750 | 2.2624 | 1.0877 | 2.2438 | 1.0868 | H6 | 2.0899 | 2.6043 | 1.0161 | 2.9750 | 3.3803 | 1.6871 | 3.7474 | 4.2884 | 2.9595 | 3.6078 | H7 | 2.0899 | 2.6043 | 1.0161 | 3.3803 | 2.9750 | 1.6871 | 4.2884 | 3.7474 | 3.6078 | 2.9595 | H8 | 2.2573 | 2.5201 | 3.4510 | 1.0877 | 2.2624 | 3.7474 | 4.2884 | 2.5773 | 1.8334 | 3.1410 | H9 | 2.2573 | 2.5201 | 3.4510 | 2.2624 | 1.0877 | 4.2884 | 3.7474 | 2.5773 | 3.1410 | 1.8334 | H10 | 2.2287 | 3.1085 | 2.6840 | 1.0868 | 2.2438 | 2.9595 | 3.6078 | 1.8334 | 3.1410 | 2.5236 | H11 | 2.2287 | 3.1085 | 2.6840 | 2.2438 | 1.0868 | 3.6078 | 2.9595 | 3.1410 | 1.8334 | 2.5236 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 114.559 | C1 | N3 | H7 | 114.559 | |
C1 | C4 | C5 | 59.937 | C1 | C4 | H8 | 118.651 | |
C1 | C4 | H10 | 116.210 | C1 | C5 | C4 | 59.937 | |
C1 | C5 | H9 | 118.651 | C1 | C5 | H11 | 116.210 | |
H2 | C1 | N3 | 118.263 | H2 | C1 | C4 | 115.643 | |
H2 | C1 | C5 | 115.643 | N3 | C1 | C4 | 117.080 | |
N3 | C1 | C5 | 117.080 | C4 | C1 | C5 | 60.126 | |
C4 | C5 | H9 | 118.871 | C4 | C5 | H11 | 117.292 | |
C5 | C4 | H8 | 118.871 | C5 | C4 | H10 | 117.292 | |
H6 | N3 | H7 | 112.228 | H8 | C4 | H10 | 114.945 | |
H9 | C5 | H11 | 114.945 |
Electronic state