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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -245.192822 |
Energy at 298.15K | -245.200457 |
Nuclear repulsion energy | 205.672379 |
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' | 3551 | 3156 | 3.01 | |||
2 | A' | 3544 | 3151 | 0.08 | |||
3 | A' | 3444 | 3061 | 0.37 | |||
4 | A' | 3425 | 3044 | 0.69 | |||
5 | A' | 3417 | 3037 | 1.04 | |||
6 | A' | 2107 | 1873 | 39.64 | |||
7 | A' | 1707 | 1517 | 0.57 | |||
8 | A' | 1688 | 1500 | 0.22 | |||
9 | A' | 1509 | 1341 | 0.95 | |||
10 | A' | 1440 | 1280 | 8.12 | |||
11 | A' | 1366 | 1214 | 0.12 | |||
12 | A' | 1238 | 1100 | 0.24 | |||
13 | A' | 1160 | 1031 | 0.07 | |||
14 | A' | 1068 | 949 | 0.45 | |||
15 | A' | 953 | 847 | 0.83 | |||
16 | A' | 824 | 732 | 1.15 | |||
17 | A' | 663 | 590 | 0.60 | |||
18 | A' | 516 | 458 | 0.32 | |||
19 | A' | 242 | 215 | 1.36 | |||
20 | A' | 100 | 89 | 1.19 | |||
21 | A" | 3547 | 3153 | 0.53 | |||
22 | A" | 3419 | 3039 | 1.80 | |||
23 | A" | 1685 | 1497 | 0.18 | |||
24 | A" | 1455 | 1293 | 0.45 | |||
25 | A" | 1412 | 1255 | 0.02 | |||
26 | A" | 1393 | 1238 | 0.02 | |||
27 | A" | 1360 | 1209 | 0.00 | |||
28 | A" | 1187 | 1055 | 0.00 | |||
29 | A" | 1089 | 968 | 0.01 | |||
30 | A" | 1062 | 944 | 0.11 | |||
31 | A" | 865 | 769 | 0.47 | |||
32 | A" | 535 | 475 | 0.01 | |||
33 | A" | 180 | 160 | 2.75 |
A | B | C |
---|---|---|
0.30396 | 0.07551 | 0.06705 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.700 | 2.159 | 0.000 |
C2 | 0.746 | 1.388 | 0.000 |
C3 | -0.404 | 0.414 | 0.000 |
C4 | -0.774 | -1.771 | 0.000 |
C5 | -0.404 | -0.718 | 1.110 |
C6 | -0.404 | -0.718 | -1.110 |
H7 | -1.360 | 0.977 | 0.000 |
H8 | -1.849 | -2.024 | 0.000 |
H9 | -0.182 | -2.704 | 0.000 |
H10 | 0.602 | -0.885 | 1.534 |
H11 | -1.132 | -0.581 | 1.930 |
H12 | 0.602 | -0.885 | -1.534 |
H13 | -1.132 | -0.581 | -1.930 |
N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2268 | 2.7339 | 4.6441 | 3.7329 | 3.7329 | 3.2797 | 5.4855 | 5.2141 | 3.5810 | 4.3879 | 3.5810 | 4.3879 | C2 | 1.2268 | 1.5072 | 3.5056 | 2.6433 | 2.6433 | 2.1450 | 4.2862 | 4.1952 | 2.7456 | 3.3359 | 2.7456 | 3.3359 | C3 | 2.7339 | 1.5072 | 2.2160 | 1.5847 | 1.5847 | 1.1091 | 2.8333 | 3.1252 | 2.2476 | 2.2903 | 2.2476 | 2.2903 | C4 | 4.6441 | 3.5056 | 2.2160 | 1.5744 | 1.5744 | 2.8102 | 1.1046 | 1.1045 | 2.2435 | 2.2959 | 2.2435 | 2.2959 | C5 | 3.7329 | 2.6433 | 1.5847 | 1.5744 | 2.2196 | 2.2397 | 2.2416 | 2.2860 | 1.1049 | 1.1050 | 2.8340 | 3.1290 | C6 | 3.7329 | 2.6433 | 1.5847 | 1.5744 | 2.2196 | 2.2397 | 2.2416 | 2.2860 | 2.8340 | 3.1290 | 1.1049 | 1.1050 | H7 | 3.2797 | 2.1450 | 1.1091 | 2.8102 | 2.2397 | 2.2397 | 3.0404 | 3.8647 | 3.1093 | 2.4914 | 3.1093 | 2.4914 | H8 | 5.4855 | 4.2862 | 2.8333 | 1.1046 | 2.2416 | 2.2416 | 3.0404 | 1.8010 | 3.1080 | 2.5144 | 3.1080 | 2.5144 | H9 | 5.2141 | 4.1952 | 3.1252 | 1.1045 | 2.2860 | 2.2860 | 3.8647 | 1.8010 | 2.5054 | 3.0223 | 2.5054 | 3.0223 | H10 | 3.5810 | 2.7456 | 2.2476 | 2.2435 | 1.1049 | 2.8340 | 3.1093 | 3.1080 | 2.5054 | 1.8040 | 3.0686 | 3.8861 | H11 | 4.3879 | 3.3359 | 2.2903 | 2.2959 | 1.1050 | 3.1290 | 2.4914 | 2.5144 | 3.0223 | 1.8040 | 3.8861 | 3.8609 | H12 | 3.5810 | 2.7456 | 2.2476 | 2.2435 | 2.8340 | 1.1049 | 3.1093 | 3.1080 | 2.5054 | 3.0686 | 3.8861 | 1.8040 | H13 | 4.3879 | 3.3359 | 2.2903 | 2.2959 | 3.1290 | 1.1050 | 2.4914 | 2.5144 | 3.0223 | 3.8861 | 3.8609 | 1.8040 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.699 | C2 | C3 | C5 | 117.476 | |
C2 | C3 | C6 | 117.476 | C2 | C3 | H7 | 109.196 | |
C3 | C5 | C4 | 89.091 | C3 | C5 | H10 | 112.143 | |
C3 | C5 | H11 | 115.599 | C3 | C6 | C4 | 89.091 | |
C3 | C6 | H12 | 112.143 | C3 | C6 | H13 | 115.599 | |
C4 | C5 | H10 | 112.545 | C4 | C5 | H11 | 116.852 | |
C4 | C6 | H12 | 112.545 | C4 | C6 | H13 | 116.852 | |
C5 | C3 | C6 | 88.906 | C5 | C3 | H7 | 111.266 | |
C5 | C4 | C6 | 89.646 | C5 | C4 | H8 | 112.415 | |
C5 | C4 | H9 | 116.049 | C6 | C3 | H7 | 111.266 | |
C6 | C4 | H8 | 112.415 | C6 | C4 | H9 | 116.049 | |
H8 | C4 | H9 | 109.228 | H10 | C5 | H11 | 109.435 | |
H12 | C6 | H13 | 109.435 |