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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -174.015758 |
Energy at 298.15K | -174.026413 |
Nuclear repulsion energy | 138.554721 |
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' | 3135 | 2991 | 47.63 | |||
2 | A' | 3090 | 2948 | 51.35 | |||
3 | A' | 3085 | 2944 | 30.99 | |||
4 | A' | 2959 | 2823 | 176.31 | |||
5 | A' | 2946 | 2811 | 39.48 | |||
6 | A' | 1535 | 1465 | 6.92 | |||
7 | A' | 1524 | 1454 | 22.09 | |||
8 | A' | 1505 | 1436 | 0.03 | |||
9 | A' | 1503 | 1434 | 7.70 | |||
10 | A' | 1466 | 1399 | 1.59 | |||
11 | A' | 1335 | 1274 | 14.27 | |||
12 | A' | 1237 | 1180 | 26.10 | |||
13 | A' | 1136 | 1084 | 8.73 | |||
14 | A' | 1083 | 1033 | 14.37 | |||
15 | A' | 862 | 822 | 21.80 | |||
16 | A' | 424 | 405 | 0.00 | |||
17 | A' | 381 | 364 | 7.83 | |||
18 | A' | 279 | 266 | 0.63 | |||
19 | A" | 3135 | 2991 | 47.63 | |||
20 | A" | 3130 | 2986 | 0.00 | |||
21 | A" | 3085 | 2944 | 31.02 | |||
22 | A" | 2946 | 2811 | 39.42 | |||
23 | A" | 1535 | 1465 | 6.94 | |||
24 | A" | 1515 | 1445 | 0.00 | |||
25 | A" | 1503 | 1434 | 7.71 | |||
26 | A" | 1466 | 1399 | 1.59 | |||
27 | A" | 1335 | 1274 | 14.26 | |||
28 | A" | 1136 | 1084 | 8.73 | |||
29 | A" | 1083 | 1033 | 14.39 | |||
30 | A" | 1080 | 1031 | 0.00 | |||
31 | A" | 424 | 405 | 0.00 | |||
32 | A" | 279 | 266 | 0.63 | |||
33 | A" | 222 | 212 | 0.00 |
A | B | C |
---|---|---|
0.29125 | 0.29125 | 0.16600 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.332 | 0.224 | 0.000 |
C2 | 0.826 | 1.108 | 0.000 |
C3 | -0.332 | -0.609 | 1.196 |
C4 | -0.332 | -0.609 | -1.196 |
H5 | 1.785 | 0.551 | 0.000 |
H6 | 0.564 | -1.258 | 1.260 |
H7 | 0.564 | -1.258 | -1.260 |
H8 | 0.800 | 1.749 | -0.888 |
H9 | 0.800 | 1.749 | 0.888 |
H10 | -0.361 | 0.027 | 2.087 |
H11 | -1.222 | -1.248 | 1.199 |
H12 | -1.222 | -1.248 | -1.199 |
H13 | -0.361 | 0.027 | -2.087 |
N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4571 | 1.4571 | 1.4571 | 2.1418 | 2.1418 | 2.1418 | 2.0966 | 2.0966 | 2.0966 | 2.0966 | 2.0966 | 2.0966 | C2 | 1.4571 | 2.3913 | 2.3913 | 1.1086 | 2.6934 | 2.6934 | 1.0955 | 1.0955 | 2.6333 | 3.3440 | 3.3440 | 2.6333 | C3 | 1.4571 | 2.3913 | 2.3913 | 2.6934 | 1.1086 | 2.6934 | 3.3440 | 2.6333 | 1.0955 | 1.0955 | 2.6333 | 3.3440 | C4 | 1.4571 | 2.3913 | 2.3913 | 2.6934 | 2.6934 | 1.1086 | 2.6333 | 3.3440 | 3.3440 | 2.6333 | 1.0955 | 1.0955 | H5 | 2.1418 | 1.1086 | 2.6934 | 2.6934 | 2.5197 | 2.5197 | 1.7870 | 1.7870 | 3.0390 | 3.7029 | 3.7029 | 3.0390 | H6 | 2.1418 | 2.6934 | 1.1086 | 2.6934 | 2.5197 | 2.5197 | 3.7029 | 3.0390 | 1.7870 | 1.7870 | 3.0390 | 3.7029 | H7 | 2.1418 | 2.6934 | 2.6934 | 1.1086 | 2.5197 | 2.5197 | 3.0390 | 3.7029 | 3.7029 | 3.0390 | 1.7870 | 1.7870 | H8 | 2.0966 | 1.0955 | 3.3440 | 2.6333 | 1.7870 | 3.7029 | 3.0390 | 1.7764 | 3.6285 | 4.1744 | 3.6285 | 2.3980 | H9 | 2.0966 | 1.0955 | 2.6333 | 3.3440 | 1.7870 | 3.0390 | 3.7029 | 1.7764 | 2.3980 | 3.6285 | 4.1744 | 3.6285 | H10 | 2.0966 | 2.6333 | 1.0955 | 3.3440 | 3.0390 | 1.7870 | 3.7029 | 3.6285 | 2.3980 | 1.7764 | 3.6285 | 4.1744 | H11 | 2.0966 | 3.3440 | 1.0955 | 2.6333 | 3.7029 | 1.7870 | 3.0390 | 4.1744 | 3.6285 | 1.7764 | 2.3980 | 3.6285 | H12 | 2.0966 | 3.3440 | 2.6333 | 1.0955 | 3.7029 | 3.0390 | 1.7870 | 3.6285 | 4.1744 | 3.6285 | 2.3980 | 1.7764 | H13 | 2.0966 | 2.6333 | 3.3440 | 1.0955 | 3.0390 | 3.7029 | 1.7870 | 2.3980 | 3.6285 | 4.1744 | 3.6285 | 1.7764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H5 | 112.479 | N1 | C2 | H8 | 109.633 | |
N1 | C2 | H9 | 109.633 | N1 | C3 | H6 | 112.479 | |
N1 | C3 | H10 | 109.633 | N1 | C3 | H11 | 109.633 | |
N1 | C4 | H7 | 112.479 | N1 | C4 | H12 | 109.633 | |
N1 | C4 | H13 | 109.633 | C2 | N1 | C3 | 110.286 | |
C2 | N1 | C4 | 110.286 | C3 | N1 | C4 | 110.286 | |
H5 | C2 | H8 | 108.332 | H5 | C2 | H9 | 108.332 | |
H6 | C3 | H10 | 108.332 | H6 | C3 | H11 | 108.332 | |
H7 | C4 | H12 | 108.332 | H7 | C4 | H13 | 108.332 | |
H8 | C2 | H9 | 108.334 | H10 | C3 | H11 | 108.334 | |
H12 | C4 | H13 | 108.334 |